154831979
  -OEChem-06252205512D

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    3.0000    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33  4  1  6  0  0  0
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 18 49  1  0  0  0  0
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 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  1  0  0  0
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 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
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 29 68  1  0  0  0  0
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 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 33  1  0  0  0  0
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 32 75  1  0  0  0  0
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 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 38  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154831979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAQAAAAA0YMEAAAAAAEDAAAAAGgAACAAAD1SggAICCAAABgCIAoDQCAAAAAAgAAAACAEAAAgBFBIAIAACUAAFwAALIAOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-2-hydroxy-1-[(1R,2S,4R,6R,8S,12R,13R,14R,19S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methyl-propyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R)-2-hydroxy-1-[(1R,2S,4R,6R,8S,12R,13R,14R,19S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]heneicos-9-en-6-yl]-2-methylpropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>)-2-hydroxy-1-[(1<I>R</I>,2<I>S</I>,4<I>R</I>,6<I>R</I>,8<I>S</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,19<I>S</I>)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>14,19</SUP>]henicos-9-en-6-yl]-2-methylpropyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R)-2-hydroxy-1-[(1R,2S,4R,6R,8S,12R,13R,14R,19S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R)-1-[(1R,2S,4R,6R,8S,12R,13R,14R,19S)-1,2,8,14,18,18-hexamethyl-12-oxidanyl-17-oxidanylidene-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methyl-2-oxidanyl-propyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R)-2-hydroxy-1-[(1R,2S,4R,6R,8S,12R,13R,14R,19S)-12-hydroxy-17-keto-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]heneicos-9-en-6-yl]-2-methyl-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27+,30+,31+,32+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFWYQAKZMXFEFB-IYKCJBMCSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
530.36073931

> <PUBCHEM_MOLECULAR_FORMULA>
C32H50O6

> <PUBCHEM_MOLECULAR_WEIGHT>
530.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(C)(C)O)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H](O[C@H]2C1=C3C[C@H]([C@@H]4[C@@]5(CCC(=O)C([C@H]5CC[C@]4([C@@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.36073931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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
10  24  6
11  40  5
21  55  5
27  32  5
31  74  5
33  4  6
7  20  5
8  39  6
9  23  6

$$$$
