(8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

C24H34O3Si — CID 11079860

IUPAC(8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C
InChIInChI=1S/C24H34O3Si/c1-15(25)19-9-10-20-18-8-7-16-13-17(26)11-12-23(16,2)22(18)21(14-24(19,20)3)27-28(4,5)6/h9,11-13,18,20-22H,7-8,10,14H2,1-6H3/t18-,20-,21-,22+,23-,24+/m0/s1
InChIKeyFNYFDLAWPLCUJO-OLZNRLLJSA-N
MW398.62 g/mol
LogP5.25
Rot. Bonds3

About (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 11079860) has the molecular formula C24H34O3Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID11079860
Molecular FormulaC24H34O3Si
Molecular Weight398.62 g/mol
Exact Mass398.23
IUPAC Name(8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C
InChIInChI=1S/C24H34O3Si/c1-15(25)19-9-10-20-18-8-7-16-13-17(26)11-12-23(16,2)22(18)21(14-24(19,20)3)27-28(4,5)6/h9,11-13,18,20-22H,7-8,10,14H2,1-6H3/t18-,20-,21-,22+,23-,24+/m0/s1
InChIKeyFNYFDLAWPLCUJO-OLZNRLLJSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (CID 11079860) is (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C.
What is the InChIKey of (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FNYFDLAWPLCUJO-OLZNRLLJSA-N. The full InChI is InChI=1S/C24H34O3Si/c1-15(25)19-9-10-20-18-8-7-16-13-17(26)11-12-23(16,2)22(18)21(14-24(19,20)3)27-28(4,5)6/h9,11-13,18,20-22H,7-8,10,14H2,1-6H3/t18-,20-,21-,22+,23-,24+/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 398.62 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S)-17-acetyl-10,13-dimethyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11079860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).