[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

C27H35ClO8 — CID 22813763

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] butanoate
SMILESCCCC(=O)OCC(=O)[C@@]1(OC(=O)OC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C27H35ClO8/c1-5-6-22(32)35-15-21(31)26(36-23(33)34-4)12-10-18-19-8-7-16-13-17(29)9-11-24(16,2)27(19,28)20(30)14-25(18,26)3/h9,11,13,18-20,30H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20?,24-,25-,26-,27-/m0/s1
InChIKeyOSWJGKPWLMNWKM-RHVMFJGASA-N
MW523.02 g/mol
LogP4.06
Rot. Bonds6

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] butanoate

[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 (PubChem CID 22813763) has the molecular formula C27H35ClO8 and a molecular weight of 523.02 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] butanoate.

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] butanoate
PubChem CID22813763
Molecular FormulaC27H35ClO8
Molecular Weight523.02 g/mol
Exact Mass522.20
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] butanoate
SMILESCCCC(=O)OCC(=O)[C@@]1(OC(=O)OC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C27H35ClO8/c1-5-6-22(32)35-15-21(31)26(36-23(33)34-4)12-10-18-19-8-7-16-13-17(29)9-11-24(16,2)27(19,28)20(30)14-25(18,26)3/h9,11,13,18-20,30H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20?,24-,25-,26-,27-/m0/s1
InChIKeyOSWJGKPWLMNWKM-RHVMFJGASA-N
XLogP4.06
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.02
LogP ≤ 54.06
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] butanoate with MolForge

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Related Compounds

[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
[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
[(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,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
[(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
[(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,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
[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,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

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] butanoate?
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] butanoate (CID 22813763) 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] butanoate.
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] butanoate?
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] butanoate is CCCC(=O)OCC(=O)[C@@]1(OC(=O)OC)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] butanoate?
The InChIKey is OSWJGKPWLMNWKM-RHVMFJGASA-N. The full InChI is InChI=1S/C27H35ClO8/c1-5-6-22(32)35-15-21(31)26(36-23(33)34-4)12-10-18-19-8-7-16-13-17(29)9-11-24(16,2)27(19,28)20(30)14-25(18,26)3/h9,11,13,18-20,30H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20?,24-,25-,26-,27-/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] butanoate?
[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 has a molecular weight of 523.02 g/mol, XLogP of 4.06, 6 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] butanoate is sourced from PubChem (CID 22813763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).