6918155
  -OEChem-05132414572D

 83 88  0     1  0  0  0  0  0999 V2000
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    2.0000    3.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825   -0.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16  3  1  1  0  0  0
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 38 78  1  0  0  0  0
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 39 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAaIAAAAwYMEAAAASAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAqDSCAIAAAAgAAAICAFAAEgREBYAAQQiQAAFoAAOAYPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxo-ethyl] 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(1<I>S</I>,2<I>S</I>,4<I>R</I>,6<I>R</I>,8<I>S</I>,9<I>S</I>,11<I>S</I>,12<I>S</I>,13<I>R</I>)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-9,13-dimethyl-11-oxidanyl-16-oxidanylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxidanylidene-ethyl] 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-16-keto-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LUKZNWIVRBCLON-GXOBDPJESA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
540.30870374

> <PUBCHEM_MOLECULAR_FORMULA>
C32H44O7

> <PUBCHEM_MOLECULAR_WEIGHT>
540.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)C6CCCCC6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.30870374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
10  41  5
11  21  5
12  42  6
13  43  5
17  24  5
20  54  5
16  3  5
8  19  5
9  40  6

$$$$