[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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate

C38H68N4O2 — CID 10167868

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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate (PubChem CID 10167868) has the molecular formula C38H68N4O2 and a molecular weight of 612.99 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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate
• PubChem CID: 10167868
• Molecular Formula: C38H68N4O2
• Molecular Weight: 612.99 g/mol
• Exact Mass: 612.53
• 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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCN5CCN(CCCN)CC5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C38H68N4O2/c1-28(2)9-6-10-29(3)33-13-14-34-32-12-11-30-27-31(15-17-37(30,4)35(32)16-18-38(33,34)5)44-36(43)40-20-8-22-42-25-23-41(24-26-42)21-7-19-39/h11,28-29,31-35H,6-10,12-27,39H2,1-5H3,(H,40,43)
• InChIKey: URBNMRIYDVKMLQ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.99
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate (CID 10167868) 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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCN5CCN(CCCN)CC5)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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate?

The InChIKey is URBNMRIYDVKMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N4O2/c1-28(2)9-6-10-29(3)33-13-14-34-32-12-11-30-27-31(15-17-37(30,4)35(32)16-18-38(33,34)5)44-36(43)40-20-8-22-42-25-23-41(24-26-42)21-7-19-39/h11,28-29,31-35H,6-10,12-27,39H2,1-5H3,(H,40,43).

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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate has a molecular weight of 612.99 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 5 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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 10167868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).