dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide

C38H63BrN2O4 — CID 159798861

About dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide

dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide (PubChem CID 159798861) has the molecular formula C38H63BrN2O4 and a molecular weight of 691.84 g/mol. Its IUPAC name is dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide.

Molecular Properties

• Compound Name: dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide
• PubChem CID: 159798861
• Molecular Formula: C38H63BrN2O4
• Molecular Weight: 691.84 g/mol
• Exact Mass: 690.40
• IUPAC Name: dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide
• SMILES: C[C@H](CCC(=O)NCCC[N+](C)(C)CCCc1ccccc1)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.[Br-]
• InChI: InChI=1S/C38H62N2O4.BrH/c1-26(14-17-35(44)39-20-10-22-40(4,5)21-9-13-27-11-7-6-8-12-27)30-15-16-31-36-32(25-34(43)38(30,31)3)37(2)19-18-29(41)23-28(37)24-33(36)42;/h6-8,11-12,26,28-34,36,41-43H,9-10,13-25H2,1-5H3;1H/t26-,28?,29-,30-,31?,32?,33?,34+,36?,37+,38-;/m1./s1
• InChIKey: AHXGDTIJNWWXTJ-RWUOGILHSA-N
• XLogP: 2.58
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.84
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide?

The IUPAC name of dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide (CID 159798861) is dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide.

What is the SMILES notation for dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide?

The canonical SMILES for dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide is C[C@H](CCC(=O)NCCC[N+](C)(C)CCCc1ccccc1)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.[Br-].

What is the InChIKey of dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide?

The InChIKey is AHXGDTIJNWWXTJ-RWUOGILHSA-N. The full InChI is InChI=1S/C38H62N2O4.BrH/c1-26(14-17-35(44)39-20-10-22-40(4,5)21-9-13-27-11-7-6-8-12-27)30-15-16-31-36-32(25-34(43)38(30,31)3)37(2)19-18-29(41)23-28(37)24-33(36)42;/h6-8,11-12,26,28-34,36,41-43H,9-10,13-25H2,1-5H3;1H/t26-,28?,29-,30-,31?,32?,33?,34+,36?,37+,38-;/m1./s1.

What are the key properties of dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide?

dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide has a molecular weight of 691.84 g/mol, XLogP of 2.58, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-(3-phenylpropyl)-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium bromide is sourced from PubChem (CID 159798861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).