(4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide

C38H73N5O2 — CID 139440767

About (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide

(4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide (PubChem CID 139440767) has the molecular formula C38H73N5O2 and a molecular weight of 632.04 g/mol. Its IUPAC name is (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide
• PubChem CID: 139440767
• Molecular Formula: C38H73N5O2
• Molecular Weight: 632.04 g/mol
• Exact Mass: 631.58
• IUPAC Name: (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide
• SMILES: CC(C)N(C(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)CC4C[C@@H](NCCCNCCNCCCN)CC[C@]4(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C38H73N5O2/c1-26(2)43(27(3)4)35(45)13-10-28(5)31-11-12-32-36-33(15-17-38(31,32)7)37(6)16-14-30(24-29(37)25-34(36)44)42-21-9-20-41-23-22-40-19-8-18-39/h26-34,36,40-42,44H,8-25,39H2,1-7H3/t28-,29?,30+,31-,32?,33?,34?,36?,37+,38-/m1/s1
• InChIKey: CXODBIIIQGBVAU-OWNVRZKJSA-N
• XLogP: 5.55
• TPSA: 102.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.04
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide?

The IUPAC name of (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide (CID 139440767) is (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide.

What is the SMILES notation for (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide?

The canonical SMILES for (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide is CC(C)N(C(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)CC4C[C@@H](NCCCNCCNCCCN)CC[C@]4(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide?

The InChIKey is CXODBIIIQGBVAU-OWNVRZKJSA-N. The full InChI is InChI=1S/C38H73N5O2/c1-26(2)43(27(3)4)35(45)13-10-28(5)31-11-12-32-36-33(15-17-38(31,32)7)37(6)16-14-30(24-29(37)25-34(36)44)42-21-9-20-41-23-22-40-19-8-18-39/h26-34,36,40-42,44H,8-25,39H2,1-7H3/t28-,29?,30+,31-,32?,33?,34?,36?,37+,38-/m1/s1.

What are the key properties of (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide?

(4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide has a molecular weight of 632.04 g/mol, XLogP of 5.55, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-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]-N,N-di(propan-2-yl)pentanamide is sourced from PubChem (CID 139440767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).