(4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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

C38H70N2O2 — CID 101142550

About (4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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 101142550) has the molecular formula C38H70N2O2 and a molecular weight of 586.99 g/mol. Its IUPAC name is (4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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: 101142550
• Molecular Formula: C38H70N2O2
• Molecular Weight: 586.99 g/mol
• Exact Mass: 586.54
• IUPAC Name: (4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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: CCCCCCCO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCCCCN)CC[C@@H]32)C1
• InChI: InChI=1S/C38H70N2O2/c1-5-6-7-11-14-27-42-31-21-23-37(3)30(28-31)16-17-32-34-19-18-33(38(34,4)24-22-35(32)37)29(2)15-20-36(41)40-26-13-10-8-9-12-25-39/h29-35H,5-28,39H2,1-4H3,(H,40,41)/t29-,30-,31-,32+,33-,34+,35+,37+,38-/m1/s1
• InChIKey: YIEQAKZVTACIND-TXFGACRJSA-N
• XLogP: 9.44
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.99
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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 101142550) is (4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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 CCCCCCCO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCCCCN)CC[C@@H]32)C1.

What is the InChIKey of (4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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 YIEQAKZVTACIND-TXFGACRJSA-N. The full InChI is InChI=1S/C38H70N2O2/c1-5-6-7-11-14-27-42-31-21-23-37(3)30(28-31)16-17-32-34-19-18-33(38(34,4)24-22-35(32)37)29(2)15-20-36(41)40-26-13-10-8-9-12-25-39/h29-35H,5-28,39H2,1-4H3,(H,40,41)/t29-,30-,31-,32+,33-,34+,35+,37+,38-/m1/s1.

What are the key properties of (4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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 586.99 g/mol, XLogP of 9.44, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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 101142550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).