[(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate

C29H35FO3S2 — CID 57104038

IUPAC[(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCS[C@]1(SCc2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](OC(C)=O)C[C@@]21C
InChIInChI=1S/C29H35FO3S2/c1-19(31)33-25-17-27(3)23(13-15-28(27,34-4)35-18-20-8-6-5-7-9-20)24-11-10-21-16-22(32)12-14-26(21,2)29(24,25)30/h5-9,12,14,16,23-25H,10-11,13,15,17-18H2,1-4H3/t23-,24-,25-,26-,27-,28-,29?/m0/s1
InChIKeyFGICTHQPOUDGRV-MVYSOGFOSA-N
MW514.73 g/mol
LogP6.92
Rot. Bonds5

About [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate

[(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 57104038) has the molecular formula C29H35FO3S2 and a molecular weight of 514.73 g/mol. Its IUPAC name is [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID57104038
Molecular FormulaC29H35FO3S2
Molecular Weight514.73 g/mol
Exact Mass514.20
IUPAC Name[(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCS[C@]1(SCc2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](OC(C)=O)C[C@@]21C
InChIInChI=1S/C29H35FO3S2/c1-19(31)33-25-17-27(3)23(13-15-28(27,34-4)35-18-20-8-6-5-7-9-20)24-11-10-21-16-22(32)12-14-26(21,2)29(24,25)30/h5-9,12,14,16,23-25H,10-11,13,15,17-18H2,1-4H3/t23-,24-,25-,26-,27-,28-,29?/m0/s1
InChIKeyFGICTHQPOUDGRV-MVYSOGFOSA-N
XLogP6.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 57104038) is [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is CS[C@]1(SCc2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](OC(C)=O)C[C@@]21C.
What is the InChIKey of [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is FGICTHQPOUDGRV-MVYSOGFOSA-N. The full InChI is InChI=1S/C29H35FO3S2/c1-19(31)33-25-17-27(3)23(13-15-28(27,34-4)35-18-20-8-6-5-7-9-20)24-11-10-21-16-22(32)12-14-26(21,2)29(24,25)30/h5-9,12,14,16,23-25H,10-11,13,15,17-18H2,1-4H3/t23-,24-,25-,26-,27-,28-,29?/m0/s1.
What are the key properties of [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 514.73 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 57104038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).