[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

C41H69N3O3 — CID 67626231

About [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 67626231) has the molecular formula C41H69N3O3 and a molecular weight of 652.02 g/mol. Its IUPAC name is [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

• Compound Name: [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
• PubChem CID: 67626231
• Molecular Formula: C41H69N3O3
• Molecular Weight: 652.02 g/mol
• Exact Mass: 651.53
• IUPAC Name: [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
• SMILES: CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)c4ccccc4)CC4CC(NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C41H69N3O3/c1-28(2)36(45)17-14-29(3)33-15-16-34-38-35(19-21-41(33,34)5)40(4)20-18-32(44-25-11-24-43-23-10-9-22-42)26-31(40)27-37(38)47-39(46)30-12-7-6-8-13-30/h6-8,12-13,28-29,31-38,43-45H,9-11,14-27,42H2,1-5H3/t29-,31?,32?,33-,34+,35+,36?,37?,38+,40+,41-/m1/s1
• InChIKey: VHNWUXUOUNGMGS-DNRNPYIASA-N
• XLogP: 7.59
• TPSA: 96.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.02
LogP ≤ 5	7.59
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 [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

The IUPAC name of [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (CID 67626231) is [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate.

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

The canonical SMILES for [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate is CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)c4ccccc4)CC4CC(NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is VHNWUXUOUNGMGS-DNRNPYIASA-N. The full InChI is InChI=1S/C41H69N3O3/c1-28(2)36(45)17-14-29(3)33-15-16-34-38-35(19-21-41(33,34)5)40(4)20-18-32(44-25-11-24-43-23-10-9-22-42)26-31(40)27-37(38)47-39(46)30-12-7-6-8-13-30/h6-8,12-13,28-29,31-38,43-45H,9-11,14-27,42H2,1-5H3/t29-,31?,32?,33-,34+,35+,36?,37?,38+,40+,41-/m1/s1.

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

[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 652.02 g/mol, XLogP of 7.59, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 67626231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).