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

C40H77Cl3N4OS2 — CID 174052077

About N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride (PubChem CID 174052077) 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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride
• PubChem CID: 174052077
• 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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride
• SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2C[C@@](C)(SSCCC(=O)N(CCCN)CCCCNCCCN)CC[C@@]21C.Cl.Cl.Cl
• InChI: InChI=1S/C40H74N4OS2.3ClH/c1-30(2)11-8-12-31(3)33-15-16-35-34(33)17-18-37-36(35)14-13-32-29-39(4,20-21-40(32,37)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+;;;/m1.../s1
• InChIKey: XMATYZNPSNLKMK-HYYRZAOHSA-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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride (CID 174052077) is N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2C[C@@](C)(SSCCC(=O)N(CCCN)CCCCNCCCN)CC[C@@]21C.Cl.Cl.Cl.

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

The InChIKey is XMATYZNPSNLKMK-HYYRZAOHSA-N. The full InChI is InChI=1S/C40H74N4OS2.3ClH/c1-30(2)11-8-12-31(3)33-15-16-35-34(33)17-18-37-36(35)14-13-32-29-39(4,20-21-40(32,37)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+;;;/m1.../s1.

What are the key properties of N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-[[(3S,8S,9S,10R,13R,14S,17R)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-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)-3,10-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide;trihydrochloride is sourced from PubChem (CID 174052077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).