[(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-(4-aminobutylamino)propyl]carbamate;dihydrochloride

C35H65Cl2N3O2 — CID 168876321

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-(4-aminobutylamino)propyl]carbamate;dihydrochloride

[(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-(4-aminobutylamino)propyl]carbamate;dihydrochloride (PubChem CID 168876321) has the molecular formula C35H65Cl2N3O2 and a molecular weight of 630.83 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-(4-aminobutylamino)propyl]carbamate;dihydrochloride.

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-(4-aminobutylamino)propyl]carbamate;dihydrochloride
• PubChem CID: 168876321
• Molecular Formula: C35H65Cl2N3O2
• Molecular Weight: 630.83 g/mol
• Exact Mass: 629.45
• 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-(4-aminobutylamino)propyl]carbamate;dihydrochloride
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl
• InChI: InChI=1S/C35H63N3O2.2ClH/c1-25(2)10-8-11-26(3)30-14-15-31-29-13-12-27-24-28(16-18-34(27,4)32(29)17-19-35(30,31)5)40-33(39)38-23-9-22-37-21-7-6-20-36;;/h12,25-26,28-32,37H,6-11,13-24,36H2,1-5H3,(H,38,39);2*1H/t26-,28+,29+,30-,31+,32+,34+,35-;;/m1../s1
• InChIKey: YCHVPQGXVVHOKO-BVKIWGENSA-N
• XLogP: 8.68
• TPSA: 76.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(4-aminobutylamino)propyl]carbamate;dihydrochloride?

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-(4-aminobutylamino)propyl]carbamate;dihydrochloride (CID 168876321) 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-(4-aminobutylamino)propyl]carbamate;dihydrochloride.

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-(4-aminobutylamino)propyl]carbamate;dihydrochloride?

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-(4-aminobutylamino)propyl]carbamate;dihydrochloride is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.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-(4-aminobutylamino)propyl]carbamate;dihydrochloride?

The InChIKey is YCHVPQGXVVHOKO-BVKIWGENSA-N. The full InChI is InChI=1S/C35H63N3O2.2ClH/c1-25(2)10-8-11-26(3)30-14-15-31-29-13-12-27-24-28(16-18-34(27,4)32(29)17-19-35(30,31)5)40-33(39)38-23-9-22-37-21-7-6-20-36;;/h12,25-26,28-32,37H,6-11,13-24,36H2,1-5H3,(H,38,39);2*1H/t26-,28+,29+,30-,31+,32+,34+,35-;;/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-(4-aminobutylamino)propyl]carbamate;dihydrochloride?

[(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-(4-aminobutylamino)propyl]carbamate;dihydrochloride has a molecular weight of 630.83 g/mol, XLogP of 8.68, 14 rotatable bonds, 3 hydrogen bond donors, and 4 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-(4-aminobutylamino)propyl]carbamate;dihydrochloride is sourced from PubChem (CID 168876321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).