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

C42H77Cl2N3O3 — CID 169146482

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

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride (PubChem CID 169146482) has the molecular formula C42H77Cl2N3O3 and a molecular weight of 743.00 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride
• PubChem CID: 169146482
• Molecular Formula: C42H77Cl2N3O3
• Molecular Weight: 743.00 g/mol
• Exact Mass: 741.53
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCC(C)N)CCC(C)N)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.Cl.Cl
• InChI: InChI=1S/C42H75N3O3.2ClH/c1-9-32(28(2)3)14-13-29(4)36-17-18-37-35-16-15-33-27-34(19-23-41(33,7)38(35)20-24-42(36,37)8)48-40(47)12-10-11-39(46)45(25-21-30(5)43)26-22-31(6)44;;/h15,28-32,34-38H,9-14,16-27,43-44H2,1-8H3;2*1H/t29-,30?,31?,32-,34+,35+,36-,37+,38+,41+,42-;;/m1../s1
• InChIKey: TXPGOQKCFCYJOY-DCXZCPNGSA-N
• XLogP: 9.89
• TPSA: 98.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.00
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride (CID 169146482) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride.

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

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

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

The InChIKey is TXPGOQKCFCYJOY-DCXZCPNGSA-N. The full InChI is InChI=1S/C42H75N3O3.2ClH/c1-9-32(28(2)3)14-13-29(4)36-17-18-37-35-16-15-33-27-34(19-23-41(33,7)38(35)20-24-42(36,37)8)48-40(47)12-10-11-39(46)45(25-21-30(5)43)26-22-31(6)44;;/h15,28-32,34-38H,9-14,16-27,43-44H2,1-8H3;2*1H/t29-,30?,31?,32-,34+,35+,36-,37+,38+,41+,42-;;/m1../s1.

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

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride has a molecular weight of 743.00 g/mol, XLogP of 9.89, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride is sourced from PubChem (CID 169146482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).