(4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide

C33H47N3O3 — CID 137167835

About (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide

(4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide (PubChem CID 137167835) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide.

Molecular Properties

• Compound Name: (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide
• PubChem CID: 137167835
• Molecular Formula: C33H47N3O3
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.36
• IUPAC Name: (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide
• SMILES: C[C@@H](CCC(=O)N/N=C/c1c[nH]c2ccccc12)[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]3CC[C@@]21C
• InChI: InChI=1S/C33H47N3O3/c1-20(8-11-30(39)36-35-19-21-18-34-28-7-5-4-6-24(21)28)25-9-10-26-31-27(13-15-33(25,26)3)32(2)14-12-23(37)16-22(32)17-29(31)38/h4-7,18-20,22-23,25-27,29,31,34,37-38H,8-17H2,1-3H3,(H,36,39)/b35-19+/t20-,22+,23-,25-,26+,27+,29+,31+,32-,33+/m0/s1
• InChIKey: NSYXTAJIOOWVSE-JDHAJXGISA-N
• XLogP: 6.02
• TPSA: 97.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide?

The IUPAC name of (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide (CID 137167835) is (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide.

What is the SMILES notation for (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide?

The canonical SMILES for (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide is C[C@@H](CCC(=O)N/N=C/c1c[nH]c2ccccc12)[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]3CC[C@@]21C.

What is the InChIKey of (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide?

The InChIKey is NSYXTAJIOOWVSE-JDHAJXGISA-N. The full InChI is InChI=1S/C33H47N3O3/c1-20(8-11-30(39)36-35-19-21-18-34-28-7-5-4-6-24(21)28)25-9-10-26-31-27(13-15-33(25,26)3)32(2)14-12-23(37)16-22(32)17-29(31)38/h4-7,18-20,22-23,25-27,29,31,34,37-38H,8-17H2,1-3H3,(H,36,39)/b35-19+/t20-,22+,23-,25-,26+,27+,29+,31+,32-,33+/m0/s1.

What are the key properties of (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide?

(4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide has a molecular weight of 533.76 g/mol, XLogP of 6.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-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-[(E)-1H-indol-3-ylmethylideneamino]pentanamide is sourced from PubChem (CID 137167835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).