N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride

C40H77Cl3N4OS2 — CID 174050654

About N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride

N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride (PubChem CID 174050654) has the molecular formula C40H77Cl3N4OS2 and a molecular weight of 800.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride
• PubChem CID: 174050654
• Molecular Formula: C40H77Cl3N4OS2
• Molecular Weight: 800.58 g/mol
• Exact Mass: 798.46
• IUPAC Name: N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride
• SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SSCCC(=O)N(CCCN)CCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl
• InChI: InChI=1S/C40H74N4OS2.3ClH/c1-30(2)11-8-12-31(3)35-15-16-36-34-14-13-32-29-33(17-20-39(32,4)37(34)18-21-40(35,36)5)47-46-28-19-38(45)44(27-10-23-42)26-7-6-24-43-25-9-22-41;;;/h13,30-31,33-37,43H,6-12,14-29,41-42H2,1-5H3;3*1H/t31?,33-,34-,35+,36-,37-,39-,40+;;;/m0.../s1
• InChIKey: ODLFAONAGUJCEF-SUDYGXHOSA-N
• XLogP: 10.33
• TPSA: 84.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.58
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride (CID 174050654) is N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride.

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

The canonical SMILES for N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SSCCC(=O)N(CCCN)CCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.

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

The InChIKey is ODLFAONAGUJCEF-SUDYGXHOSA-N. The full InChI is InChI=1S/C40H74N4OS2.3ClH/c1-30(2)11-8-12-31(3)35-15-16-36-34-14-13-32-29-33(17-20-39(32,4)37(34)18-21-40(35,36)5)47-46-28-19-38(45)44(27-10-23-42)26-7-6-24-43-25-9-22-41;;;/h13,30-31,33-37,43H,6-12,14-29,41-42H2,1-5H3;3*1H/t31?,33-,34-,35+,36-,37-,39-,40+;;;/m0.../s1.

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

N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride has a molecular weight of 800.58 g/mol, XLogP of 10.33, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride is sourced from PubChem (CID 174050654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).