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

C35H62N2O3 — CID 169146324

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

[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate (PubChem CID 169146324) has the molecular formula C35H62N2O3 and a molecular weight of 558.89 g/mol. Its IUPAC name is [17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate
• PubChem CID: 169146324
• Molecular Formula: C35H62N2O3
• Molecular Weight: 558.89 g/mol
• Exact Mass: 558.48
• IUPAC Name: [17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate
• SMILES: CCC(CCCC1CCC2C3CC=C4CC(OC(=O)NCCOCCN(C)C)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C35H62N2O3/c1-8-26(25(2)3)10-9-11-27-13-15-31-30-14-12-28-24-29(40-33(38)36-20-22-39-23-21-37(6)7)16-18-35(28,5)32(30)17-19-34(27,31)4/h12,25-27,29-32H,8-11,13-24H2,1-7H3,(H,36,38)
• InChIKey: QSIPEBLJPQKKFU-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate?

The IUPAC name of [17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate (CID 169146324) is [17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate.

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

The canonical SMILES for [17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate is CCC(CCCC1CCC2C3CC=C4CC(OC(=O)NCCOCCN(C)C)CCC4(C)C3CCC12C)C(C)C.

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

The InChIKey is QSIPEBLJPQKKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N2O3/c1-8-26(25(2)3)10-9-11-27-13-15-31-30-14-12-28-24-29(40-33(38)36-20-22-39-23-21-37(6)7)16-18-35(28,5)32(30)17-19-34(27,31)4/h12,25-27,29-32H,8-11,13-24H2,1-7H3,(H,36,38).

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

[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate has a molecular weight of 558.89 g/mol, XLogP of 8.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate is sourced from PubChem (CID 169146324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).