[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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C47H79N5O3 — CID 70153704

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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

[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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70153704) has the molecular formula C47H79N5O3 and a molecular weight of 762.18 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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70153704
• Molecular Formula: C47H79N5O3
• Molecular Weight: 762.18 g/mol
• Exact Mass: 761.62
• 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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NC(Cc5ccccc5)C(=O)N(CCCN)CCCCNCCCN)CCC4(C)C3CCC12C
• InChI: InChI=1S/C47H79N5O3/c1-34(2)14-11-15-35(3)40-20-21-41-39-19-18-37-33-38(22-24-46(37,4)42(39)23-25-47(40,41)5)55-45(54)51-43(32-36-16-7-6-8-17-36)44(53)52(31-13-27-49)30-10-9-28-50-29-12-26-48/h6-8,16-18,34-35,38-43,50H,9-15,19-33,48-49H2,1-5H3,(H,51,54)
• InChIKey: WRZPPCPWBUZXGH-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 122.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.18
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70153704) 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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NC(Cc5ccccc5)C(=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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is WRZPPCPWBUZXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79N5O3/c1-34(2)14-11-15-35(3)40-20-21-41-39-19-18-37-33-38(22-24-46(37,4)42(39)23-25-47(40,41)5)55-45(54)51-43(32-36-16-7-6-8-17-36)44(53)52(31-13-27-49)30-10-9-28-50-29-12-26-48/h6-8,16-18,34-35,38-43,50H,9-15,19-33,48-49H2,1-5H3,(H,51,54).

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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

[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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 762.18 g/mol, XLogP of 8.63, 21 rotatable bonds, 4 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] N-[1-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70153704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).