(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide

C32H56N2O3 — CID 170407441

About (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide (PubChem CID 170407441) has the molecular formula C32H56N2O3 and a molecular weight of 516.81 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide
• PubChem CID: 170407441
• Molecular Formula: C32H56N2O3
• Molecular Weight: 516.81 g/mol
• Exact Mass: 516.43
• IUPAC Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide
• SMILES: C[C@H](CCC(=O)NCCCCC1CCCN1)[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@]12C
• InChI: InChI=1S/C32H56N2O3/c1-21(9-12-29(37)34-17-5-4-7-23-8-6-18-33-23)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-24(35)19-22(31)20-28(30)36/h21-28,30,33,35-36H,4-20H2,1-3H3,(H,34,37)/t21-,22+,23?,24-,25-,26+,27+,28+,30+,31+,32-/m1/s1
• InChIKey: LSEYXIDQCCVJFL-OKRALUIASA-N
• XLogP: 5.43
• TPSA: 81.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.81
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
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)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide?

The IUPAC name of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide (CID 170407441) is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide.

What is the SMILES notation for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide?

The canonical SMILES for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide is C[C@H](CCC(=O)NCCCCC1CCCN1)[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@]12C.

What is the InChIKey of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide?

The InChIKey is LSEYXIDQCCVJFL-OKRALUIASA-N. The full InChI is InChI=1S/C32H56N2O3/c1-21(9-12-29(37)34-17-5-4-7-23-8-6-18-33-23)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-24(35)19-22(31)20-28(30)36/h21-28,30,33,35-36H,4-20H2,1-3H3,(H,34,37)/t21-,22+,23?,24-,25-,26+,27+,28+,30+,31+,32-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide?

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide has a molecular weight of 516.81 g/mol, XLogP of 5.43, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(4-pyrrolidin-2-ylbutyl)pentanamide is sourced from PubChem (CID 170407441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).