(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide

C32H51N3O2 — CID 169088693

About (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide

(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide (PubChem CID 169088693) has the molecular formula C32H51N3O2 and a molecular weight of 509.78 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide
• PubChem CID: 169088693
• Molecular Formula: C32H51N3O2
• Molecular Weight: 509.78 g/mol
• Exact Mass: 509.40
• IUPAC Name: (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide
• SMILES: C[C@H](CCC(=O)N(C)c1nccn1C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
• InChI: InChI=1S/C32H51N3O2/c1-21(9-12-27(37)35(8)28-33-19-20-34(28)7)22-13-17-32(6)24-10-11-25-29(2,3)26(36)15-16-30(25,4)23(24)14-18-31(22,32)5/h19-22,25-26,36H,9-18H2,1-8H3/t21-,22-,25+,26+,30-,31-,32+/m1/s1
• InChIKey: FCCJFUIGASYSSI-GJDKCOEZSA-N
• XLogP: 6.91
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.78
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide?

The IUPAC name of (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide (CID 169088693) is (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide.

What is the SMILES notation for (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide?

The canonical SMILES for (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide is C[C@H](CCC(=O)N(C)c1nccn1C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.

What is the InChIKey of (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide?

The InChIKey is FCCJFUIGASYSSI-GJDKCOEZSA-N. The full InChI is InChI=1S/C32H51N3O2/c1-21(9-12-27(37)35(8)28-33-19-20-34(28)7)22-13-17-32(6)24-10-11-25-29(2,3)26(36)15-16-30(25,4)23(24)14-18-31(22,32)5/h19-22,25-26,36H,9-18H2,1-8H3/t21-,22-,25+,26+,30-,31-,32+/m1/s1.

What are the key properties of (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide?

(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide has a molecular weight of 509.78 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide is sourced from PubChem (CID 169088693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).