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

C28H42N2O5 — CID 163656255

IUPACethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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
SMILESCCOC(=O)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(COC)C4CC[C@]23C)n1
InChIInChI=1S/C28H42N2O5/c1-4-35-26(33)24-11-14-30(29-24)16-25(32)23-8-7-21-20-6-5-18-15-19(31)9-13-28(18,17-34-3)22(20)10-12-27(21,23)2/h11,14,18-23,31H,4-10,12-13,15-17H2,1-3H3/t18-,19+,20-,21-,22?,23+,27-,28+/m0/s1
InChIKeyIQMDWTYTSGLRDY-TXHOBABJSA-N
MW486.65 g/mol
LogP4.28
Rot. Bonds7

About ethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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 163656255) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is ethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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 Nameethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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 CID163656255
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Nameethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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
SMILESCCOC(=O)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(COC)C4CC[C@]23C)n1
InChIInChI=1S/C28H42N2O5/c1-4-35-26(33)24-11-14-30(29-24)16-25(32)23-8-7-21-20-6-5-18-15-19(31)9-13-28(18,17-34-3)22(20)10-12-27(21,23)2/h11,14,18-23,31H,4-10,12-13,15-17H2,1-3H3/t18-,19+,20-,21-,22?,23+,27-,28+/m0/s1
InChIKeyIQMDWTYTSGLRDY-TXHOBABJSA-N
XLogP4.28
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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 163656255) is ethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(COC)C4CC[C@]23C)n1.
What is the InChIKey of ethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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 IQMDWTYTSGLRDY-TXHOBABJSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-4-35-26(33)24-11-14-30(29-24)16-25(32)23-8-7-21-20-6-5-18-15-19(31)9-13-28(18,17-34-3)22(20)10-12-27(21,23)2/h11,14,18-23,31H,4-10,12-13,15-17H2,1-3H3/t18-,19+,20-,21-,22?,23+,27-,28+/m0/s1.
What are the key properties of ethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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 486.65 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-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 163656255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).