[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride

C38H72Cl3N3O2 — CID 169146462

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride (PubChem CID 169146462) has the molecular formula C38H72Cl3N3O2 and a molecular weight of 709.37 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride
• PubChem CID: 169146462
• Molecular Formula: C38H72Cl3N3O2
• Molecular Weight: 709.37 g/mol
• Exact Mass: 707.47
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](CCCN)NCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl
• InChI: InChI=1S/C38H69N3O2.3ClH/c1-27(2)12-10-13-28(3)32-17-18-33-31-16-15-29-26-30(19-21-37(29,4)34(31)20-22-38(32,33)5)43-36(42)35(14-11-24-40)41-25-9-7-6-8-23-39;;;/h15,27-28,30-35,41H,6-14,16-26,39-40H2,1-5H3;3*1H/t28-,30+,31+,32-,33+,34+,35+,37+,38-;;;/m1.../s1
• InChIKey: BWSMNWLDKCDLRF-YJMZDVBESA-N
• XLogP: 9.42
• TPSA: 90.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.37
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride (CID 169146462) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](CCCN)NCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride?

The InChIKey is BWSMNWLDKCDLRF-YJMZDVBESA-N. The full InChI is InChI=1S/C38H69N3O2.3ClH/c1-27(2)12-10-13-28(3)32-17-18-33-31-16-15-29-26-30(19-21-37(29,4)34(31)20-22-38(32,33)5)43-36(42)35(14-11-24-40)41-25-9-7-6-8-23-39;;;/h15,27-28,30-35,41H,6-14,16-26,39-40H2,1-5H3;3*1H/t28-,30+,31+,32-,33+,34+,35+,37+,38-;;;/m1.../s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride has a molecular weight of 709.37 g/mol, XLogP of 9.42, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride is sourced from PubChem (CID 169146462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).