(4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C27H43NO2 — CID 73057384

About (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 73057384) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 73057384
• Molecular Formula: C27H43NO2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.33
• IUPAC Name: (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H43NO2/c1-17(4-11-25(30)28-19-6-7-19)22-9-10-23-21-8-5-18-16-20(29)12-14-26(18,2)24(21)13-15-27(22,23)3/h8,17-20,22-24,29H,4-7,9-16H2,1-3H3,(H,28,30)/t17-,18-,20-,22-,23+,24+,26+,27-/m1/s1
• InChIKey: IAVBGQKLTMHRCG-YFQPCIPMSA-N
• XLogP: 5.62
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 73057384) is (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is IAVBGQKLTMHRCG-YFQPCIPMSA-N. The full InChI is InChI=1S/C27H43NO2/c1-17(4-11-25(30)28-19-6-7-19)22-9-10-23-21-8-5-18-16-20(29)12-14-26(18,2)24(21)13-15-27(22,23)3/h8,17-20,22-24,29H,4-7,9-16H2,1-3H3,(H,28,30)/t17-,18-,20-,22-,23+,24+,26+,27-/m1/s1.

What are the key properties of (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

(4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 413.65 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 73057384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).