(8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C28H36O5S — CID 90837398

IUPAC(8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(S(=O)(=O)c5ccc(C)cc5)[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C28H36O5S/c1-16-5-8-20(9-6-16)34(32,33)26-14-19(30)13-18-7-10-21-23-12-11-22(17(2)29)28(23,4)25(31)15-24(21)27(18,26)3/h5-6,8-9,13,21-26,31H,7,10-12,14-15H2,1-4H3/t21-,22+,23-,24-,25?,26?,27-,28+/m0/s1
InChIKeyULZIYJSYYWWCHT-AUSZVCKJSA-N
MW484.66 g/mol
LogP4.46
Rot. Bonds3

About (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90837398) has the molecular formula C28H36O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID90837398
Molecular FormulaC28H36O5S
Molecular Weight484.66 g/mol
Exact Mass484.23
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(S(=O)(=O)c5ccc(C)cc5)[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C28H36O5S/c1-16-5-8-20(9-6-16)34(32,33)26-14-19(30)13-18-7-10-21-23-12-11-22(17(2)29)28(23,4)25(31)15-24(21)27(18,26)3/h5-6,8-9,13,21-26,31H,7,10-12,14-15H2,1-4H3/t21-,22+,23-,24-,25?,26?,27-,28+/m0/s1
InChIKeyULZIYJSYYWWCHT-AUSZVCKJSA-N
XLogP4.46
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate
CID 4532233
(8R,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57320392
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(2,5-dihydroxypyrrol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91315605
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-[4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]phenoxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrate
CID 90341450
(8S,9S,10R,11R,12R,13R,14S,17S)-17-acetyl-11-hydroxy-10,12,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11954091
(8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68720780
(2S)-2-[(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 154586098
(10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89044750
(8S,9S,10R,11R,12R,13S,14S,17S)-17-acetyl-12-chloro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 24843131
(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820
(1S,2S,4S,5S,6S,9S,10S,18R)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one
CID 99576122
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 90837398) is (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(S(=O)(=O)c5ccc(C)cc5)[C@]4(C)[C@H]3CC(O)[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ULZIYJSYYWWCHT-AUSZVCKJSA-N. The full InChI is InChI=1S/C28H36O5S/c1-16-5-8-20(9-6-16)34(32,33)26-14-19(30)13-18-7-10-21-23-12-11-22(17(2)29)28(23,4)25(31)15-24(21)27(18,26)3/h5-6,8-9,13,21-26,31H,7,10-12,14-15H2,1-4H3/t21-,22+,23-,24-,25?,26?,27-,28+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 484.66 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90837398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).