(4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide

C32H48ClNO3S — CID 163086465

About (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide

(4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide (PubChem CID 163086465) has the molecular formula C32H48ClNO3S and a molecular weight of 562.26 g/mol. Its IUPAC name is (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide
• PubChem CID: 163086465
• Molecular Formula: C32H48ClNO3S
• Molecular Weight: 562.26 g/mol
• Exact Mass: 561.30
• IUPAC Name: (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide
• SMILES: C[C@H](CCC(=O)NCCSc1ccc(Cl)cc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C32H48ClNO3S/c1-20(4-13-30(37)34-16-17-38-24-8-6-22(33)7-9-24)26-11-12-27-25-10-5-21-18-23(35)14-15-31(21,2)28(25)19-29(36)32(26,27)3/h6-9,20-21,23,25-29,35-36H,4-5,10-19H2,1-3H3,(H,34,37)/t20-,21+,23-,25+,26+,27-,28-,29+,31+,32-/m1/s1
• InChIKey: PCJFQDNEWDAOOX-YSECALDMSA-N
• XLogP: 6.96
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.26
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide?

The IUPAC name of (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide (CID 163086465) is (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide.

What is the SMILES notation for (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide?

The canonical SMILES for (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide is C[C@H](CCC(=O)NCCSc1ccc(Cl)cc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C.

What is the InChIKey of (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide?

The InChIKey is PCJFQDNEWDAOOX-YSECALDMSA-N. The full InChI is InChI=1S/C32H48ClNO3S/c1-20(4-13-30(37)34-16-17-38-24-8-6-22(33)7-9-24)26-11-12-27-25-10-5-21-18-23(35)14-15-31(21,2)28(25)19-29(36)32(26,27)3/h6-9,20-21,23,25-29,35-36H,4-5,10-19H2,1-3H3,(H,34,37)/t20-,21+,23-,25+,26+,27-,28-,29+,31+,32-/m1/s1.

What are the key properties of (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide?

(4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide has a molecular weight of 562.26 g/mol, XLogP of 6.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[2-(4-chlorophenyl)sulfanylethyl]-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]pentanamide is sourced from PubChem (CID 163086465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).