[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate

C47H81N3O4 — CID 170109446

About [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate (PubChem CID 170109446) has the molecular formula C47H81N3O4 and a molecular weight of 752.18 g/mol. Its IUPAC name is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate
• PubChem CID: 170109446
• Molecular Formula: C47H81N3O4
• Molecular Weight: 752.18 g/mol
• Exact Mass: 751.62
• IUPAC Name: [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCNCCC5(NC(=O)OC(C)(C)C)CC5)CCC5(C)CC5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C47H81N3O4/c1-34(2)13-9-10-14-35-16-18-39-38-17-15-36-33-37(19-21-46(36,8)40(38)20-22-45(35,39)7)53-42(52)50(32-28-44(6)23-24-44)31-12-11-29-48-30-27-47(25-26-47)49-41(51)54-43(3,4)5/h15,34-35,37-40,48H,9-14,16-33H2,1-8H3,(H,49,51)
• InChIKey: YSDSTSDZVAKHOL-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.18
LogP ≤ 5	11.60
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-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate?

The IUPAC name of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate (CID 170109446) is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate.

What is the SMILES notation for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate?

The canonical SMILES for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate is CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCNCCC5(NC(=O)OC(C)(C)C)CC5)CCC5(C)CC5)CCC4(C)C3CCC12C.

What is the InChIKey of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate?

The InChIKey is YSDSTSDZVAKHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H81N3O4/c1-34(2)13-9-10-14-35-16-18-39-38-17-15-36-33-37(19-21-46(36,8)40(38)20-22-45(35,39)7)53-42(52)50(32-28-44(6)23-24-44)31-12-11-29-48-30-27-47(25-26-47)49-41(51)54-43(3,4)5/h15,34-35,37-40,48H,9-14,16-33H2,1-8H3,(H,49,51).

What are the key properties of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate?

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate has a molecular weight of 752.18 g/mol, XLogP of 11.60, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate is sourced from PubChem (CID 170109446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).