[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate

C31H41ClO8 — CID 70585084

IUPAC[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCOC(=O)O[C@]1(C(=O)COC(=O)CCC2CCCC2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C31H41ClO8/c1-28-14-12-21(33)16-20(28)9-10-23-22-13-15-30(40-27(37)38-3,29(22,2)17-24(34)31(23,28)32)25(35)18-39-26(36)11-8-19-6-4-5-7-19/h12,14,16,19,22-24,34H,4-11,13,15,17-18H2,1-3H3/t22-,23-,24?,28-,29-,30-,31-/m0/s1
InChIKeyVJQQEONTFMGNKL-HUAVCJNQSA-N
MW577.11 g/mol
LogP5.23
Rot. Bonds7

About [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate

[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 70585084) has the molecular formula C31H41ClO8 and a molecular weight of 577.11 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID70585084
Molecular FormulaC31H41ClO8
Molecular Weight577.11 g/mol
Exact Mass576.25
IUPAC Name[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCOC(=O)O[C@]1(C(=O)COC(=O)CCC2CCCC2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C31H41ClO8/c1-28-14-12-21(33)16-20(28)9-10-23-22-13-15-30(40-27(37)38-3,29(22,2)17-24(34)31(23,28)32)25(35)18-39-26(36)11-8-19-6-4-5-7-19/h12,14,16,19,22-24,34H,4-11,13,15,17-18H2,1-3H3/t22-,23-,24?,28-,29-,30-,31-/m0/s1
InChIKeyVJQQEONTFMGNKL-HUAVCJNQSA-N
XLogP5.23
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.11
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate with MolForge

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Related Compounds

[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 22813763
[2-[(8S,9R,10S,13S,14S,17R)-17-butoxycarbonyloxy-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 22813777
[(9R,10S,11S,13S,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 140563310
[(8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70513981
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88714746
[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88763768
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate
CID 22813699
[(8S,9R,10S,11S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 163285717
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[(8S,9R,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70348881

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate (CID 70585084) is [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate is COC(=O)O[C@]1(C(=O)COC(=O)CCC2CCCC2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is VJQQEONTFMGNKL-HUAVCJNQSA-N. The full InChI is InChI=1S/C31H41ClO8/c1-28-14-12-21(33)16-20(28)9-10-23-22-13-15-30(40-27(37)38-3,29(22,2)17-24(34)31(23,28)32)25(35)18-39-26(36)11-8-19-6-4-5-7-19/h12,14,16,19,22-24,34H,4-11,13,15,17-18H2,1-3H3/t22-,23-,24?,28-,29-,30-,31-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate?
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 577.11 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 70585084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).