butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate

C41H79NO3 — CID 153355977

About butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate

butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate (PubChem CID 153355977) has the molecular formula C41H79NO3 and a molecular weight of 634.09 g/mol. Its IUPAC name is butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate.

Molecular Properties

• Compound Name: butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate
• PubChem CID: 153355977
• Molecular Formula: C41H79NO3
• Molecular Weight: 634.09 g/mol
• Exact Mass: 633.61
• IUPAC Name: butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate
• SMILES: CC.CCCC.CCCCCCCCC.CCCNC(=O)OCC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H43NO3.C9H20.C4H10.C2H6/c1-5-14-27-24(29)30-16-23(28)22-9-8-20-19-7-6-18-15-17(2)10-12-25(18,3)21(19)11-13-26(20,22)4;1-3-5-7-9-8-6-4-2;1-3-4-2;1-2/h17-22H,5-16H2,1-4H3,(H,27,29);3-9H2,1-2H3;3-4H2,1-2H3;1-2H3
• InChIKey: CUVLFKAFPRQOHE-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.09
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate?

The IUPAC name of butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate (CID 153355977) is butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate.

What is the SMILES notation for butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate?

The canonical SMILES for butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate is CC.CCCC.CCCCCCCCC.CCCNC(=O)OCC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.

What is the InChIKey of butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate?

The InChIKey is CUVLFKAFPRQOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3.C9H20.C4H10.C2H6/c1-5-14-27-24(29)30-16-23(28)22-9-8-20-19-7-6-18-15-17(2)10-12-25(18,3)21(19)11-13-26(20,22)4;1-3-5-7-9-8-6-4-2;1-3-4-2;1-2/h17-22H,5-16H2,1-4H3,(H,27,29);3-9H2,1-2H3;3-4H2,1-2H3;1-2H3.

What are the key properties of butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate?

butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate has a molecular weight of 634.09 g/mol, XLogP of 12.58, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;nonane;[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] N-propylcarbamate is sourced from PubChem (CID 153355977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).