(8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C27H31NO2S — CID 163201553

IUPAC(8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES[H]N=S(=O)(/C=C/c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)c1ccc(C)cc1
InChIInChI=1S/C27H31NO2S/c1-18-3-7-21(8-4-18)31(28,30)16-14-19-5-9-22-20(17-19)6-10-24-23(22)13-15-27(2)25(24)11-12-26(27)29/h3-5,7-9,14,16-17,23-25,28H,6,10-13,15H2,1-2H3/b16-14+/t23-,24-,25+,27+,31?/m1/s1
InChIKeyOTOSZOYTFXTXAY-PXGSVBGTSA-N
MW433.62 g/mol
LogP6.50
Rot. Bonds3

About (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 163201553) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID163201553
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES[H]N=S(=O)(/C=C/c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)c1ccc(C)cc1
InChIInChI=1S/C27H31NO2S/c1-18-3-7-21(8-4-18)31(28,30)16-14-19-5-9-22-20(17-19)6-10-24-23(22)13-15-27(2)25(24)11-12-26(27)29/h3-5,7-9,14,16-17,23-25,28H,6,10-13,15H2,1-2H3/b16-14+/t23-,24-,25+,27+,31?/m1/s1
InChIKeyOTOSZOYTFXTXAY-PXGSVBGTSA-N
XLogP6.50
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 146164900
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
(8R,9S,13S,14S)-13-methyl-3-[(S)-methylsulfinyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 130405353
[(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 88845956
2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propanal
CID 10913931
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 163201553) is (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is [H]N=S(=O)(/C=C/c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)c1ccc(C)cc1.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is OTOSZOYTFXTXAY-PXGSVBGTSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-18-3-7-21(8-4-18)31(28,30)16-14-19-5-9-22-20(17-19)6-10-24-23(22)13-15-27(2)25(24)11-12-26(27)29/h3-5,7-9,14,16-17,23-25,28H,6,10-13,15H2,1-2H3/b16-14+/t23-,24-,25+,27+,31?/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 433.62 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 163201553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).