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

C33H35FO3S2 — CID 56639069

IUPAC[(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CCC2(Sc2ccccc2)Sc2ccccc2)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12F
InChIInChI=1S/C33H35FO3S2/c1-22(35)37-29-21-31(3)27(28-15-14-23-20-24(36)16-18-30(23,2)33(28,29)34)17-19-32(31,38-25-10-6-4-7-11-25)39-26-12-8-5-9-13-26/h4-13,16,18,20,27-29H,14-15,17,19,21H2,1-3H3/t27-,28-,29-,30-,31-,33?/m0/s1
InChIKeyCTFUWJNBSADNHV-PHABZWHFSA-N
MW562.77 g/mol
LogP8.21
Rot. Bonds5

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

[(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 56639069) has the molecular formula C33H35FO3S2 and a molecular weight of 562.77 g/mol. Its IUPAC name is [(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID56639069
Molecular FormulaC33H35FO3S2
Molecular Weight562.77 g/mol
Exact Mass562.20
IUPAC Name[(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CCC2(Sc2ccccc2)Sc2ccccc2)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12F
InChIInChI=1S/C33H35FO3S2/c1-22(35)37-29-21-31(3)27(28-15-14-23-20-24(36)16-18-30(23,2)33(28,29)34)17-19-32(31,38-25-10-6-4-7-11-25)39-26-12-8-5-9-13-26/h4-13,16,18,20,27-29H,14-15,17,19,21H2,1-3H3/t27-,28-,29-,30-,31-,33?/m0/s1
InChIKeyCTFUWJNBSADNHV-PHABZWHFSA-N
XLogP8.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 58.21
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)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 56639069) is [(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-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)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CCC2(Sc2ccccc2)Sc2ccccc2)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12F.
What is the InChIKey of [(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is CTFUWJNBSADNHV-PHABZWHFSA-N. The full InChI is InChI=1S/C33H35FO3S2/c1-22(35)37-29-21-31(3)27(28-15-14-23-20-24(36)16-18-30(23,2)33(28,29)34)17-19-32(31,38-25-10-6-4-7-11-25)39-26-12-8-5-9-13-26/h4-13,16,18,20,27-29H,14-15,17,19,21H2,1-3H3/t27-,28-,29-,30-,31-,33?/m0/s1.
What are the key properties of [(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(8S,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 562.77 g/mol, XLogP of 8.21, 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)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 56639069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).