(8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one

C29H34O2S — CID 18637784

IUPAC(8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
SMILESCCSc1ccc([C@H]2C[C@@]3(C)[C@@H](CCC34C=CCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C29H34O2S/c1-3-32-22-9-5-19(6-10-22)25-18-28(2)26(13-15-29(28)14-4-16-31-29)24-11-7-20-17-21(30)8-12-23(20)27(24)25/h4-6,9-10,14,17,24-26H,3,7-8,11-13,15-16,18H2,1-2H3/t24-,25+,26-,28-,29?/m0/s1
InChIKeyVTRRRJOLNYJVII-OLPPVYEZSA-N
MW446.66 g/mol
LogP7.02
Rot. Bonds3

About (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one

(8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (PubChem CID 18637784) has the molecular formula C29H34O2S and a molecular weight of 446.66 g/mol. Its IUPAC name is (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
PubChem CID18637784
Molecular FormulaC29H34O2S
Molecular Weight446.66 g/mol
Exact Mass446.23
IUPAC Name(8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
SMILESCCSc1ccc([C@H]2C[C@@]3(C)[C@@H](CCC34C=CCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C29H34O2S/c1-3-32-22-9-5-19(6-10-22)25-18-28(2)26(13-15-29(28)14-4-16-31-29)24-11-7-20-17-21(30)8-12-23(20)27(24)25/h4-6,9-10,14,17,24-26H,3,7-8,11-13,15-16,18H2,1-2H3/t24-,25+,26-,28-,29?/m0/s1
InChIKeyVTRRRJOLNYJVII-OLPPVYEZSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one 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,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The IUPAC name of (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (CID 18637784) is (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.
What is the SMILES notation for (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The canonical SMILES for (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is CCSc1ccc([C@H]2C[C@@]3(C)[C@@H](CCC34C=CCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The InChIKey is VTRRRJOLNYJVII-OLPPVYEZSA-N. The full InChI is InChI=1S/C29H34O2S/c1-3-32-22-9-5-19(6-10-22)25-18-28(2)26(13-15-29(28)14-4-16-31-29)24-11-7-20-17-21(30)8-12-23(20)27(24)25/h4-6,9-10,14,17,24-26H,3,7-8,11-13,15-16,18H2,1-2H3/t24-,25+,26-,28-,29?/m0/s1.
What are the key properties of (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
(8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one has a molecular weight of 446.66 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is sourced from PubChem (CID 18637784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).