(8S,9R,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

C31H33FO2S2 — CID 86735750

IUPAC(8S,9R,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
SMILESC[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H33FO2S2/c1-28-17-15-22(33)19-21(28)13-14-26-25-16-18-30(35-23-9-5-3-6-10-23,36-24-11-7-4-8-12-24)29(25,2)20-27(34)31(26,28)32/h3-12,15,17,19,25-27,34H,13-14,16,18,20H2,1-2H3/t25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyXRRWJZSDRLBJAJ-TXDSBXPGSA-N
MW520.74 g/mol
LogP7.64
Rot. Bonds4

About (8S,9R,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

(8S,9R,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 (PubChem CID 86735750) has the molecular formula C31H33FO2S2 and a molecular weight of 520.74 g/mol. Its IUPAC name is (8S,9R,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.

Molecular Properties

Compound Name(8S,9R,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
PubChem CID86735750
Molecular FormulaC31H33FO2S2
Molecular Weight520.74 g/mol
Exact Mass520.19
IUPAC Name(8S,9R,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
SMILESC[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H33FO2S2/c1-28-17-15-22(33)19-21(28)13-14-26-25-16-18-30(35-23-9-5-3-6-10-23,36-24-11-7-4-8-12-24)29(25,2)20-27(34)31(26,28)32/h3-12,15,17,19,25-27,34H,13-14,16,18,20H2,1-2H3/t25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyXRRWJZSDRLBJAJ-TXDSBXPGSA-N
XLogP7.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,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?
The IUPAC name of (8S,9R,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 86735750) is (8S,9R,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.
What is the SMILES notation for (8S,9R,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?
The canonical SMILES for (8S,9R,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 is C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (8S,9R,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?
The InChIKey is XRRWJZSDRLBJAJ-TXDSBXPGSA-N. The full InChI is InChI=1S/C31H33FO2S2/c1-28-17-15-22(33)19-21(28)13-14-26-25-16-18-30(35-23-9-5-3-6-10-23,36-24-11-7-4-8-12-24)29(25,2)20-27(34)31(26,28)32/h3-12,15,17,19,25-27,34H,13-14,16,18,20H2,1-2H3/t25-,26-,27-,28-,29-,31-/m0/s1.
What are the key properties of (8S,9R,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?
(8S,9R,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 has a molecular weight of 520.74 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,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 is sourced from PubChem (CID 86735750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).