[(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate

C34H34ClFO5S2 — CID 87570224

IUPAC[(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate
SMILESC[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)c4ccc(Sc5ccccc5)cc4)(C(=O)SCCl)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C34H34ClFO5S2/c1-31-16-14-23(37)18-22(31)10-13-27-26-15-17-33(30(40)42-20-35,32(26,2)19-28(38)34(27,31)36)41-29(39)21-8-11-25(12-9-21)43-24-6-4-3-5-7-24/h3-9,11-12,14,16,18,26-28,38H,10,13,15,17,19-20H2,1-2H3/t26?,27?,28-,31-,32-,33-,34?/m0/s1
InChIKeyKELYQNQVDCCRRZ-VIWBCHMSSA-N
MW641.23 g/mol
LogP7.56
Rot. Bonds6

About [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate

[(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate (PubChem CID 87570224) has the molecular formula C34H34ClFO5S2 and a molecular weight of 641.23 g/mol. Its IUPAC name is [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate
PubChem CID87570224
Molecular FormulaC34H34ClFO5S2
Molecular Weight641.23 g/mol
Exact Mass640.15
IUPAC Name[(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate
SMILESC[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)c4ccc(Sc5ccccc5)cc4)(C(=O)SCCl)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C34H34ClFO5S2/c1-31-16-14-23(37)18-22(31)10-13-27-26-15-17-33(30(40)42-20-35,32(26,2)19-28(38)34(27,31)36)41-29(39)21-8-11-25(12-9-21)43-24-6-4-3-5-7-24/h3-9,11-12,14,16,18,26-28,38H,10,13,15,17,19-20H2,1-2H3/t26?,27?,28-,31-,32-,33-,34?/m0/s1
InChIKeyKELYQNQVDCCRRZ-VIWBCHMSSA-N
XLogP7.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.23
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate with MolForge

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Related Compounds

[(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate
CID 91607855
[(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate
CID 87571636
[(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(4-cyano-3-hydroxyphenoxy)benzoate
CID 87570199
[(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate
CID 87570202
[(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 88726229
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684403
[(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate
CID 87570416
cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 68773851
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 12962484
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 5282492
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684209
[(8S,9R,10S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70615574

Frequently Asked Questions

What is the IUPAC name of [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate?
The IUPAC name of [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate (CID 87570224) is [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate.
What is the SMILES notation for [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate?
The canonical SMILES for [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate is C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)c4ccc(Sc5ccccc5)cc4)(C(=O)SCCl)[C@@]3(C)C[C@H](O)C12F.
What is the InChIKey of [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate?
The InChIKey is KELYQNQVDCCRRZ-VIWBCHMSSA-N. The full InChI is InChI=1S/C34H34ClFO5S2/c1-31-16-14-23(37)18-22(31)10-13-27-26-15-17-33(30(40)42-20-35,32(26,2)19-28(38)34(27,31)36)41-29(39)21-8-11-25(12-9-21)43-24-6-4-3-5-7-24/h3-9,11-12,14,16,18,26-28,38H,10,13,15,17,19-20H2,1-2H3/t26?,27?,28-,31-,32-,33-,34?/m0/s1.
What are the key properties of [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate?
[(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate has a molecular weight of 641.23 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate is sourced from PubChem (CID 87570224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).