(8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

C27H34O2S — CID 151296985

IUPAC(8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(CCS(=O)(=O)c3ccccc3)=CC[C@@H]12
InChIInChI=1S/C27H34O2S/c1-26-17-7-6-8-20(26)11-13-23-24-14-12-21(27(24,2)18-15-25(23)26)16-19-30(28,29)22-9-4-3-5-10-22/h3-6,8-12,23-25H,7,13-19H2,1-2H3/t23-,24-,25-,26-,27+/m0/s1
InChIKeyOBPNRNBWLOQHBY-JSLVBRCRSA-N
MW422.63 g/mol
LogP6.52
Rot. Bonds4

About (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 151296985) has the molecular formula C27H34O2S and a molecular weight of 422.63 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
PubChem CID151296985
Molecular FormulaC27H34O2S
Molecular Weight422.63 g/mol
Exact Mass422.23
IUPAC Name(8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(CCS(=O)(=O)c3ccccc3)=CC[C@@H]12
InChIInChI=1S/C27H34O2S/c1-26-17-7-6-8-20(26)11-13-23-24-14-12-21(27(24,2)18-15-25(23)26)16-19-30(28,29)22-9-4-3-5-10-22/h3-6,8-12,23-25H,7,13-19H2,1-2H3/t23-,24-,25-,26-,27+/m0/s1
InChIKeyOBPNRNBWLOQHBY-JSLVBRCRSA-N
XLogP6.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
[(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 89060069
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174278409
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
(8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70149091
(8R,9S,10R,13S,14S)-10,13-dimethyl-16-methylidene-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 66886858
(NE)-N-[(8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 20845759
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 14283225
(8S,9S,10R,13S,14S,17S)-10-methyl-1,2,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 141222017
10,13-dimethyl-17-[(E)-5-methylhex-2-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 6436445
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 67464302
(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 91395695

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (CID 151296985) is (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(CCS(=O)(=O)c3ccccc3)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is OBPNRNBWLOQHBY-JSLVBRCRSA-N. The full InChI is InChI=1S/C27H34O2S/c1-26-17-7-6-8-20(26)11-13-23-24-14-12-21(27(24,2)18-15-25(23)26)16-19-30(28,29)22-9-4-3-5-10-22/h3-6,8-12,23-25H,7,13-19H2,1-2H3/t23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
(8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 422.63 g/mol, XLogP of 6.52, 4 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-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 151296985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).