3080988
  -OEChem-03292509162D

 61 63  0     1  0  0  0  0  0999 V2000
    6.3981   -2.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -1.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    1.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898    2.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -1.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061   -2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    0.7726    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616    3.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -3.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -0.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -3.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -3.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -3.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -4.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -3.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -4.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -3.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558    1.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -3.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -3.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    2.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    1.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -0.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179   -0.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    0.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3696    3.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    4.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7537    4.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  2  0  0  0  0
  4 23  2  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
817

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACAAAAAGgAACAAADxSggAICCAAABgCIAoDQCAAAAAAgIAAACAEAAEgIBBIAIAACUAAFwAAIsQOKzPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4bS,8aS)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-[(4bS,8aS)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4<I>b</I><I>S</I>,8<I>a</I><I>S</I>)-1-hydroxy-10-methoxy-4<I>b</I>,8,8-trimethyl-3,4-dioxo-5,6,7,8<I>a</I>,9,10-hexahydrophenanthren-2-yl]propyl acetate

> <PUBCHEM_IUPAC_NAME>
2-[(4bS,8aS)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4bS,8aS)-10-methoxy-4b,8,8-trimethyl-1-oxidanyl-3,4-bis(oxidanylidene)-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 2-[(4bS,8aS)-1-hydroxy-3,4-diketo-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O6/c1-12(11-29-13(2)24)16-19(25)17-14(28-6)10-15-22(3,4)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,25H,7-11H2,1-6H3/t12?,14?,15-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IFFRMUPHOJDCJS-RXIKFYCZSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
404.21988874

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_SMILES>
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2OC)(C)C)C)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2OC)(C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2OC)(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.21988874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  39  3
24  49  3
7  30  6
8  16  5

$$$$
