ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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

C28H42N2O4 — CID 144797348

About ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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-[10-(methoxymethyl)-13-methyl-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 144797348) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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-[10-(methoxymethyl)-13-methyl-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: 144797348
• Molecular Formula: C28H42N2O4
• Molecular Weight: 470.65 g/mol
• Exact Mass: 470.31
• IUPAC Name: ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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)C2CCC3C4CCC5CCCCC5(COC)C4CCC23C)n1
• InChI: InChI=1S/C28H42N2O4/c1-4-34-26(32)24-13-16-30(29-24)17-25(31)23-11-10-21-20-9-8-19-7-5-6-14-28(19,18-33-3)22(20)12-15-27(21,23)2/h13,16,19-23H,4-12,14-15,17-18H2,1-3H3
• InChIKey: NWEOBPDXUWQUSJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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-[10-(methoxymethyl)-13-methyl-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 144797348) is ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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-[10-(methoxymethyl)-13-methyl-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-[10-(methoxymethyl)-13-methyl-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)C2CCC3C4CCC5CCCCC5(COC)C4CCC23C)n1.

What is the InChIKey of ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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 NWEOBPDXUWQUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-4-34-26(32)24-13-16-30(29-24)17-25(31)23-11-10-21-20-9-8-19-7-5-6-14-28(19,18-33-3)22(20)12-15-27(21,23)2/h13,16,19-23H,4-12,14-15,17-18H2,1-3H3.

What are the key properties of ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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-[10-(methoxymethyl)-13-methyl-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 470.65 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[10-(methoxymethyl)-13-methyl-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 144797348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).