(8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one

C22H30O4S — CID 70596203

IUPAC(8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)C1=CC=C2C(=O)CS(C)(=O)=O
InChIInChI=1S/C22H30O4S/c1-21-10-8-15(23)12-14(21)4-5-16-17-6-7-19(20(24)13-27(3,25)26)22(17,2)11-9-18(16)21/h6-7,14,16,18H,4-5,8-13H2,1-3H3/t14?,16-,18-,21-,22-/m0/s1
InChIKeyAJBONBOHDRBFDP-SYGCQNSHSA-N
MW390.55 g/mol
LogP3.67
Rot. Bonds3

About (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70596203) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID70596203
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name(8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)C1=CC=C2C(=O)CS(C)(=O)=O
InChIInChI=1S/C22H30O4S/c1-21-10-8-15(23)12-14(21)4-5-16-17-6-7-19(20(24)13-27(3,25)26)22(17,2)11-9-18(16)21/h6-7,14,16,18H,4-5,8-13H2,1-3H3/t14?,16-,18-,21-,22-/m0/s1
InChIKeyAJBONBOHDRBFDP-SYGCQNSHSA-N
XLogP3.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8S,9R,10R,13S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 124916841
methyl 4-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
CID 72701756
(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 67237053
(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163719500
(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154083108
5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 131876485
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one
CID 135021337
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid
CID 172517497

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one (CID 70596203) is (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)C1=CC=C2C(=O)CS(C)(=O)=O.
What is the InChIKey of (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AJBONBOHDRBFDP-SYGCQNSHSA-N. The full InChI is InChI=1S/C22H30O4S/c1-21-10-8-15(23)12-14(21)4-5-16-17-6-7-19(20(24)13-27(3,25)26)22(17,2)11-9-18(16)21/h6-7,14,16,18H,4-5,8-13H2,1-3H3/t14?,16-,18-,21-,22-/m0/s1.
What are the key properties of (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 390.55 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70596203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).