(4R)-N-(2-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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

C32H49NO4S — CID 163045142

About (4R)-N-(2-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 163045142) has the molecular formula C32H49NO4S and a molecular weight of 543.81 g/mol. Its IUPAC name is (4R)-N-(2-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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: 163045142
• Molecular Formula: C32H49NO4S
• Molecular Weight: 543.81 g/mol
• Exact Mass: 543.34
• IUPAC Name: (4R)-N-(2-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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)NCCSc1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C32H49NO4S/c1-20(9-12-29(37)33-15-16-38-23-7-5-4-6-8-23)24-10-11-25-30-26(19-28(36)32(24,25)3)31(2)14-13-22(34)17-21(31)18-27(30)35/h4-8,20-22,24-28,30,34-36H,9-19H2,1-3H3,(H,33,37)/t20-,21-,22-,24+,25-,26-,27-,28+,30+,31+,32-/m1/s1
• InChIKey: MJKIMDJGEJCOEP-QZMQLOIJSA-N
• XLogP: 5.27
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.81
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 163045142) is (4R)-N-(2-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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)NCCSc1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[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-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 MJKIMDJGEJCOEP-QZMQLOIJSA-N. The full InChI is InChI=1S/C32H49NO4S/c1-20(9-12-29(37)33-15-16-38-23-7-5-4-6-8-23)24-10-11-25-30-26(19-28(36)32(24,25)3)31(2)14-13-22(34)17-21(31)18-27(30)35/h4-8,20-22,24-28,30,34-36H,9-19H2,1-3H3,(H,33,37)/t20-,21-,22-,24+,25-,26-,27-,28+,30+,31+,32-/m1/s1.

What are the key properties of (4R)-N-(2-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 543.81 g/mol, XLogP of 5.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(2-phenylsulfanylethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 163045142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).