2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C29H44N2O4 — CID 122471536

IUPAC2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=C(OCC)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(CCO)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C29H44N2O4/c1-4-35-19(2)26-11-15-31(30-26)18-27(34)25-8-7-23-22-6-5-20-17-21(33)9-13-29(20,14-16-32)24(22)10-12-28(23,25)3/h11,15,20-25,32-33H,2,4-10,12-14,16-18H2,1,3H3/t20-,21+,22-,23-,24-,25+,28-,29+/m0/s1
InChIKeyQZYGAGGTEWVYTB-DYESBBCPSA-N
MW484.68 g/mol
LogP4.84
Rot. Bonds8

About 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 122471536) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID122471536
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=C(OCC)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(CCO)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C29H44N2O4/c1-4-35-19(2)26-11-15-31(30-26)18-27(34)25-8-7-23-22-6-5-20-17-21(33)9-13-29(20,14-16-32)24(22)10-12-28(23,25)3/h11,15,20-25,32-33H,2,4-10,12-14,16-18H2,1,3H3/t20-,21+,22-,23-,24-,25+,28-,29+/m0/s1
InChIKeyQZYGAGGTEWVYTB-DYESBBCPSA-N
XLogP4.84
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 122471536) is 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C=C(OCC)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(CCO)[C@H]4CC[C@]23C)n1.
What is the InChIKey of 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is QZYGAGGTEWVYTB-DYESBBCPSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-4-35-19(2)26-11-15-31(30-26)18-27(34)25-8-7-23-22-6-5-20-17-21(33)9-13-29(20,14-16-32)24(22)10-12-28(23,25)3/h11,15,20-25,32-33H,2,4-10,12-14,16-18H2,1,3H3/t20-,21+,22-,23-,24-,25+,28-,29+/m0/s1.
What are the key properties of 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 484.68 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 122471536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).