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

C29H35FO3S2 — CID 56631654

IUPAC[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCCSC1(Sc2ccccc2)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/c1-5-34-28(35-22-9-7-6-8-10-22)16-14-23-24-12-11-20-17-21(32)13-15-26(20,3)29(24,30)25(33-19(2)31)18-27(23,28)4/h6-10,13,15,17,23-25H,5,11-12,14,16,18H2,1-4H3/t23-,24-,25-,26-,27-,28?,29?/m0/s1
InChIKeyBNFLOCAOSPQWBX-AEKAIHBKSA-N
MW514.73 g/mol
LogP7.17
Rot. Bonds5

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

[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 56631654) has the molecular formula C29H35FO3S2 and a molecular weight of 514.73 g/mol. Its IUPAC name is [(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID56631654
Molecular FormulaC29H35FO3S2
Molecular Weight514.73 g/mol
Exact Mass514.20
IUPAC Name[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCCSC1(Sc2ccccc2)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/c1-5-34-28(35-22-9-7-6-8-10-22)16-14-23-24-12-11-20-17-21(32)13-15-26(20,3)29(24,30)25(33-19(2)31)18-27(23,28)4/h6-10,13,15,17,23-25H,5,11-12,14,16,18H2,1-4H3/t23-,24-,25-,26-,27-,28?,29?/m0/s1
InChIKeyBNFLOCAOSPQWBX-AEKAIHBKSA-N
XLogP7.17
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 ≤ 57.17
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)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-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)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 56631654) is [(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-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)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is CCSC1(Sc2ccccc2)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)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is BNFLOCAOSPQWBX-AEKAIHBKSA-N. The full InChI is InChI=1S/C29H35FO3S2/c1-5-34-28(35-22-9-7-6-8-10-22)16-14-23-24-12-11-20-17-21(32)13-15-26(20,3)29(24,30)25(33-19(2)31)18-27(23,28)4/h6-10,13,15,17,23-25H,5,11-12,14,16,18H2,1-4H3/t23-,24-,25-,26-,27-,28?,29?/m0/s1.
What are the key properties of [(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-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 7.17, 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)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 56631654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).