(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide

C31H47NO3S — CID 163075232

About (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide

(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide (PubChem CID 163075232) has the molecular formula C31H47NO3S and a molecular weight of 513.79 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide
• PubChem CID: 163075232
• Molecular Formula: C31H47NO3S
• Molecular Weight: 513.79 g/mol
• Exact Mass: 513.33
• IUPAC Name: (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide
• SMILES: CSc1cccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)c1
• InChI: InChI=1S/C31H47NO3S/c1-19(8-13-29(35)32-21-6-5-7-23(17-21)36-4)25-11-12-26-24-10-9-20-16-22(33)14-15-30(20,2)27(24)18-28(34)31(25,26)3/h5-7,17,19-20,22,24-28,33-34H,8-16,18H2,1-4H3,(H,32,35)/t19-,20+,22-,24+,25+,26-,27-,28+,30+,31-/m1/s1
• InChIKey: LPWUBTDCIDCHKK-TXNJWOJGSA-N
• XLogP: 6.75
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.79
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide?

The IUPAC name of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide (CID 163075232) is (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide.

What is the SMILES notation for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide?

The canonical SMILES for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide is CSc1cccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)c1.

What is the InChIKey of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide?

The InChIKey is LPWUBTDCIDCHKK-TXNJWOJGSA-N. The full InChI is InChI=1S/C31H47NO3S/c1-19(8-13-29(35)32-21-6-5-7-23(17-21)36-4)25-11-12-26-24-10-9-20-16-22(33)14-15-30(20,2)27(24)18-28(34)31(25,26)3/h5-7,17,19-20,22,24-28,33-34H,8-16,18H2,1-4H3,(H,32,35)/t19-,20+,22-,24+,25+,26-,27-,28+,30+,31-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide?

(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide has a molecular weight of 513.79 g/mol, XLogP of 6.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylsulfanylphenyl)pentanamide is sourced from PubChem (CID 163075232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).