[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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate

C42H76N4O3 — CID 174055981

About [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate

[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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate (PubChem CID 174055981) has the molecular formula C42H76N4O3 and a molecular weight of 685.09 g/mol. Its IUPAC name is [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate
• PubChem CID: 174055981
• Molecular Formula: C42H76N4O3
• Molecular Weight: 685.09 g/mol
• Exact Mass: 684.59
• IUPAC Name: [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)N(CCCN)CCCCNCCCN)CCC4(C)C3CCC12C
• InChI: InChI=1S/C42H76N4O3/c1-31(2)12-8-13-32(3)36-18-19-37-35-17-16-33-30-34(20-22-41(33,4)38(35)21-23-42(36,37)5)49-40(48)15-9-14-39(47)46(29-11-25-44)28-7-6-26-45-27-10-24-43/h16,31-32,34-38,45H,6-15,17-30,43-44H2,1-5H3
• InChIKey: QWPQAUHSLMNQLP-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 110.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.09
LogP ≤ 5	8.01
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate?

The IUPAC name of [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate (CID 174055981) is [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate.

What is the SMILES notation for [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate?

The canonical SMILES for [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)N(CCCN)CCCCNCCCN)CCC4(C)C3CCC12C.

What is the InChIKey of [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate?

The InChIKey is QWPQAUHSLMNQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76N4O3/c1-31(2)12-8-13-32(3)36-18-19-37-35-17-16-33-30-34(20-22-41(33,4)38(35)21-23-42(36,37)5)49-40(48)15-9-14-39(47)46(29-11-25-44)28-7-6-26-45-27-10-24-43/h16,31-32,34-38,45H,6-15,17-30,43-44H2,1-5H3.

What are the key properties of [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate?

[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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate has a molecular weight of 685.09 g/mol, XLogP of 8.01, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate is sourced from PubChem (CID 174055981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).