(8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H32O2S — CID 88820962

IUPAC(8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=C=CS(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C27H32O2S/c1-26-16-13-25-23(10-8-20-18-21(28)12-15-27(20,25)2)24(26)11-9-19(26)14-17-30(29)22-6-4-3-5-7-22/h3-7,17-18,23-25H,8-13,15-16H2,1-2H3/t14?,23-,24-,25-,26+,27-,30?/m0/s1
InChIKeyAVJHKNGQBLUTFP-BGIYUBTASA-N
MW420.62 g/mol
LogP6.37
Rot. Bonds2

About (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 88820962) has the molecular formula C27H32O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID88820962
Molecular FormulaC27H32O2S
Molecular Weight420.62 g/mol
Exact Mass420.21
IUPAC Name(8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=C=CS(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C27H32O2S/c1-26-16-13-25-23(10-8-20-18-21(28)12-15-27(20,25)2)24(26)11-9-19(26)14-17-30(29)22-6-4-3-5-7-22/h3-7,17-18,23-25H,8-13,15-16H2,1-2H3/t14?,23-,24-,25-,26+,27-,30?/m0/s1
InChIKeyAVJHKNGQBLUTFP-BGIYUBTASA-N
XLogP6.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 88820962) is (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=C=CS(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is AVJHKNGQBLUTFP-BGIYUBTASA-N. The full InChI is InChI=1S/C27H32O2S/c1-26-16-13-25-23(10-8-20-18-21(28)12-15-27(20,25)2)24(26)11-9-19(26)14-17-30(29)22-6-4-3-5-7-22/h3-7,17-18,23-25H,8-13,15-16H2,1-2H3/t14?,23-,24-,25-,26+,27-,30?/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 420.62 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88820962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).