183563
  -OEChem-03292509282D

 55 57  0     1  0  0  0  0  0999 V2000
    6.3981   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -3.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -2.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -2.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -2.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    2.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -2.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -2.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    0.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419    2.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    0.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    0.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    1.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 49  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  1  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
183563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACAAAAAGgAACAAADxSggAICAAAABgCIAoBQAAAAAAAgIAAACAEAAEgIBBIAIAAAUAAFwAAIsQOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4bS,8aS,10R)-1-hydroxy-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(4bS,8aS,10R)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>b</I><I>S</I>,8<I>a</I><I>S</I>,10<I>R</I>)-1-hydroxy-10-methoxy-4<I>b</I>,8,8-trimethyl-2-propan-2-yl-5,6,7,8<I>a</I>,9,10-hexahydrophenanthrene-3,4-dione

> <PUBCHEM_IUPAC_NAME>
(4bS,8aS,10R)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4bS,8aS,10R)-10-methoxy-4b,8,8-trimethyl-1-oxidanyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4bS,8aS,10R)-1-hydroxy-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O4/c1-11(2)14-17(22)15-12(25-6)10-13-20(3,4)8-7-9-21(13,5)16(15)19(24)18(14)23/h11-13,22H,7-10H2,1-6H3/t12-,13+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QFXRJZKUFMPVPZ-BHVCSQLQSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
346.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

> <PUBCHEM_SMILES>
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC)(C)C)C)O

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC)(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13  1  6
5  26  6
6  14  5

$$$$
