(4R)-4-[(3S,7R,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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

C39H75N5O2 — CID 134356168

About (4R)-4-[(3S,7R,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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 134356168) has the molecular formula C39H75N5O2 and a molecular weight of 646.06 g/mol. Its IUPAC name is (4R)-4-[(3S,7R,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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: 134356168
• Molecular Formula: C39H75N5O2
• Molecular Weight: 646.06 g/mol
• Exact Mass: 645.59
• IUPAC Name: (4R)-4-[(3S,7R,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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]1CCC2[C@H]3C(CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCN(CCCN)CCCN)CC1C[C@H]3O)C(C)C
• InChI: InChI=1S/C39H75N5O2/c1-27(2)44(28(3)4)36(46)14-11-29(5)32-12-13-33-37-34(16-18-39(32,33)7)38(6)17-15-31(25-30(38)26-35(37)45)42-21-10-24-43(22-8-19-40)23-9-20-41/h27-35,37,42,45H,8-26,40-41H2,1-7H3/t29-,30?,31+,32-,33?,34?,35-,37+,38+,39-/m1/s1
• InChIKey: CWIOYMBPOMCFFY-KLOMAMKGSA-N
• XLogP: 6.03
• TPSA: 107.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.06
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
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,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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 134356168) is (4R)-4-[(3S,7R,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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]1CCC2[C@H]3C(CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCN(CCCN)CCCN)CC1C[C@H]3O)C(C)C.

What is the InChIKey of (4R)-4-[(3S,7R,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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 CWIOYMBPOMCFFY-KLOMAMKGSA-N. The full InChI is InChI=1S/C39H75N5O2/c1-27(2)44(28(3)4)36(46)14-11-29(5)32-12-13-33-37-34(16-18-39(32,33)7)38(6)17-15-31(25-30(38)26-35(37)45)42-21-10-24-43(22-8-19-40)23-9-20-41/h27-35,37,42,45H,8-26,40-41H2,1-7H3/t29-,30?,31+,32-,33?,34?,35-,37+,38+,39-/m1/s1.

What are the key properties of (4R)-4-[(3S,7R,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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 646.06 g/mol, XLogP of 6.03, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,7R,8R,10S,13R,17R)-3-[3-[bis(3-aminopropyl)amino]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 134356168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).