[(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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride

C40H77Cl3N4O2 — CID 169146093

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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride (PubChem CID 169146093) has the molecular formula C40H77Cl3N4O2 and a molecular weight of 752.44 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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride
• PubChem CID: 169146093
• Molecular Formula: C40H77Cl3N4O2
• Molecular Weight: 752.44 g/mol
• Exact Mass: 750.51
• 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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCCNCCC(C)N)CCC(C)N)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl
• InChI: InChI=1S/C40H74N4O2.3ClH/c1-28(2)11-10-12-29(3)35-15-16-36-34-14-13-32-27-33(17-21-39(32,6)37(34)18-22-40(35,36)7)46-38(45)44(26-20-31(5)42)25-9-8-23-43-24-19-30(4)41;;;/h13,28-31,33-37,43H,8-12,14-27,41-42H2,1-7H3;3*1H/t29-,30?,31?,33+,34+,35-,36+,37+,39+,40-;;;/m1.../s1
• InChIKey: MVKSGMXARCAZSV-FVTJBBRUSA-N
• XLogP: 9.94
• TPSA: 93.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.44
LogP ≤ 5	9.94
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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride (CID 169146093) 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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCCNCCC(C)N)CCC(C)N)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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride?

The InChIKey is MVKSGMXARCAZSV-FVTJBBRUSA-N. The full InChI is InChI=1S/C40H74N4O2.3ClH/c1-28(2)11-10-12-29(3)35-15-16-36-34-14-13-32-27-33(17-21-39(32,6)37(34)18-22-40(35,36)7)46-38(45)44(26-20-31(5)42)25-9-8-23-43-24-19-30(4)41;;;/h13,28-31,33-37,43H,8-12,14-27,41-42H2,1-7H3;3*1H/t29-,30?,31?,33+,34+,35-,36+,37+,39+,40-;;;/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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride has a molecular weight of 752.44 g/mol, XLogP of 9.94, 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] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride is sourced from PubChem (CID 169146093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).