ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate

C29H44N2O4 — CID 145065310

About ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate

ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate (PubChem CID 145065310) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate
• PubChem CID: 145065310
• Molecular Formula: C29H44N2O4
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.33
• IUPAC Name: ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1ccn(CC(=O)C2CCC3C4CCC5CCC(OCC)CC5(C)C4CCC23C)n1
• InChI: InChI=1S/C29H44N2O4/c1-5-34-20-9-7-19-8-10-21-22-11-12-24(28(22,3)15-13-23(21)29(19,4)17-20)26(32)18-31-16-14-25(30-31)27(33)35-6-2/h14,16,19-24H,5-13,15,17-18H2,1-4H3
• InChIKey: LMOFGIFUICBOFM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate (CID 145065310) is ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(CC(=O)C2CCC3C4CCC5CCC(OCC)CC5(C)C4CCC23C)n1.

What is the InChIKey of ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate?

The InChIKey is LMOFGIFUICBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-5-34-20-9-7-19-8-10-21-22-11-12-24(28(22,3)15-13-23(21)29(19,4)17-20)26(32)18-31-16-14-25(30-31)27(33)35-6-2/h14,16,19-24H,5-13,15,17-18H2,1-4H3.

What are the key properties of ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate?

ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate has a molecular weight of 484.68 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 145065310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).