(8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C33H35NO3S — CID 102469241

IUPAC(8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)=CC[C@@H]12
InChIInChI=1S/C33H35NO3S/c1-32-18-16-23(35)20-22(32)12-13-26-28-14-15-29(33(28,2)19-17-30(26)32)27-21-34(31-11-7-6-10-25(27)31)38(36,37)24-8-4-3-5-9-24/h3-11,15,20-21,26,28,30H,12-14,16-19H2,1-2H3/t26-,28-,30-,32-,33-/m0/s1
InChIKeyWUKJQHLWXCVVAE-ZHHBQNSFSA-N
MW525.71 g/mol
LogP7.40
Rot. Bonds3

About (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 102469241) has the molecular formula C33H35NO3S and a molecular weight of 525.71 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID102469241
Molecular FormulaC33H35NO3S
Molecular Weight525.71 g/mol
Exact Mass525.23
IUPAC Name(8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)=CC[C@@H]12
InChIInChI=1S/C33H35NO3S/c1-32-18-16-23(35)20-22(32)12-13-26-28-14-15-29(33(28,2)19-17-30(26)32)27-21-34(31-11-7-6-10-25(27)31)38(36,37)24-8-4-3-5-9-24/h3-11,15,20-21,26,28,30H,12-14,16-19H2,1-2H3/t26-,28-,30-,32-,33-/m0/s1
InChIKeyWUKJQHLWXCVVAE-ZHHBQNSFSA-N
XLogP7.40
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102469245
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18600039
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
acetic acid;(8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 129057068
(8R,9S,10R,13R,14S)-10,13-dimethyl-3-oxo-15-phenyl-2,6,7,8,9,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-15-carboxamide
CID 150206366
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;triethoxy(phenyl)silane
CID 174906362
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 11727386
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124776439
(10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 59976962

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 102469241) is (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WUKJQHLWXCVVAE-ZHHBQNSFSA-N. The full InChI is InChI=1S/C33H35NO3S/c1-32-18-16-23(35)20-22(32)12-13-26-28-14-15-29(33(28,2)19-17-30(26)32)27-21-34(31-11-7-6-10-25(27)31)38(36,37)24-8-4-3-5-9-24/h3-11,15,20-21,26,28,30H,12-14,16-19H2,1-2H3/t26-,28-,30-,32-,33-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 525.71 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 102469241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).