(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C29H42O3S — CID 134452143

IUPAC(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](CCS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H42O3S/c1-20(15-18-33(31,32)23-7-5-4-6-8-23)25-11-12-26-24-10-9-21-19-22(30)13-16-28(21,2)27(24)14-17-29(25,26)3/h4-8,20-21,24-27H,9-19H2,1-3H3/t20-,21+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyMTFWZHGBMKKKET-BSCIXENFSA-N
MW470.72 g/mol
LogP6.71
Rot. Bonds5

About (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-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,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 134452143) has the molecular formula C29H42O3S and a molecular weight of 470.72 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID134452143
Molecular FormulaC29H42O3S
Molecular Weight470.72 g/mol
Exact Mass470.29
IUPAC Name(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](CCS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H42O3S/c1-20(15-18-33(31,32)23-7-5-4-6-8-23)25-11-12-26-24-10-9-21-19-22(30)13-16-28(21,2)27(24)14-17-29(25,26)3/h4-8,20-21,24-27H,9-19H2,1-3H3/t20-,21+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyMTFWZHGBMKKKET-BSCIXENFSA-N
XLogP6.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

2-[benzyl-[(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]amino]ethanesulfonic acid
CID 172517935
(4S)-4-[(5R,8R,9R,10S,13R,14R,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]pentanoic acid
CID 7055678
4-[(5R,10S,13R,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]pentanoic acid
CID 162477961
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 155798002
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,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]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
ethane;methyl (4R)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266335

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 134452143) is (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@H](CCS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MTFWZHGBMKKKET-BSCIXENFSA-N. The full InChI is InChI=1S/C29H42O3S/c1-20(15-18-33(31,32)23-7-5-4-6-8-23)25-11-12-26-24-10-9-21-19-22(30)13-16-28(21,2)27(24)14-17-29(25,26)3/h4-8,20-21,24-27H,9-19H2,1-3H3/t20-,21+,24+,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-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,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 470.72 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 134452143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).