2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid

C39H65N5O4 — CID 170314196

About 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid

2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid (PubChem CID 170314196) has the molecular formula C39H65N5O4 and a molecular weight of 667.98 g/mol. Its IUPAC name is 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid
• PubChem CID: 170314196
• Molecular Formula: C39H65N5O4
• Molecular Weight: 667.98 g/mol
• Exact Mass: 667.50
• IUPAC Name: 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid
• SMILES: CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](NCCNCCNCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C39H65N5O4/c1-26(9-12-35(46)44-33(37(47)48)23-27-7-5-4-6-8-27)30-10-11-31-36-32(14-16-39(30,31)3)38(2)15-13-29(24-28(38)25-34(36)45)43-22-21-42-20-19-41-18-17-40/h4-8,26,28-34,36,41-43,45H,9-25,40H2,1-3H3,(H,44,46)(H,47,48)/t26?,28-,29-,30+,31?,32?,33?,34?,36?,38-,39+/m0/s1
• InChIKey: HLGNAGXVOSIMSO-SIEMHLCHSA-N
• XLogP: 3.94
• TPSA: 148.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.98
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid?

The IUPAC name of 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid (CID 170314196) is 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid is CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](NCCNCCNCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid?

The InChIKey is HLGNAGXVOSIMSO-SIEMHLCHSA-N. The full InChI is InChI=1S/C39H65N5O4/c1-26(9-12-35(46)44-33(37(47)48)23-27-7-5-4-6-8-27)30-10-11-31-36-32(14-16-39(30,31)3)38(2)15-13-29(24-28(38)25-34(36)45)43-22-21-42-20-19-41-18-17-40/h4-8,26,28-34,36,41-43,45H,9-25,40H2,1-3H3,(H,44,46)(H,47,48)/t26?,28-,29-,30+,31?,32?,33?,34?,36?,38-,39+/m0/s1.

What are the key properties of 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid?

2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid has a molecular weight of 667.98 g/mol, XLogP of 3.94, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S,5S,7R,10S,13R,17R)-3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 170314196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).