ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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

C29H44N2O5 — CID 121292086

About ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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 121292086) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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: 121292086
• Molecular Formula: C29H44N2O5
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.33
• IUPAC Name: ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](OCC)C[C@]5(C)[C@H]4CC[C@]23C)n1
• InChI: InChI=1S/C29H44N2O5/c1-5-35-26-16-29(4)18(15-24(26)32)7-8-19-20-9-10-22(28(20,3)13-11-21(19)29)25(33)17-31-14-12-23(30-31)27(34)36-6-2/h12,14,18-22,24,26,32H,5-11,13,15-17H2,1-4H3/t18-,19-,20-,21-,22+,24-,26-,28-,29-/m0/s1
• InChIKey: CDEQPIUNLVDDHR-TWDSTKOOSA-N
• XLogP: 4.66
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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 121292086) is ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](OCC)C[C@]5(C)[C@H]4CC[C@]23C)n1.

What is the InChIKey of ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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 CDEQPIUNLVDDHR-TWDSTKOOSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-5-35-26-16-29(4)18(15-24(26)32)7-8-19-20-9-10-22(28(20,3)13-11-21(19)29)25(33)17-31-14-12-23(30-31)27(34)36-6-2/h12,14,18-22,24,26,32H,5-11,13,15-17H2,1-4H3/t18-,19-,20-,21-,22+,24-,26-,28-,29-/m0/s1.

What are the key properties of ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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 500.68 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-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 121292086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).