2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone

C30H46N2O4 — CID 130354275

IUPAC2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone
SMILESC=C(OCC)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
InChIInChI=1S/C30H46N2O4/c1-6-35-19(3)25-13-15-32(31-25)18-27(34)24-11-10-22-21-9-8-20-16-26(33)28(36-7-2)17-30(20,5)23(21)12-14-29(22,24)4/h13,15,20-24,26,28,33H,3,6-12,14,16-18H2,1-2,4-5H3/t20-,21-,22-,23-,24+,26-,28-,29-,30-/m0/s1
InChIKeyGXOKGBWDNXQQPS-KHAURWJYSA-N
MW498.71 g/mol
LogP5.49
Rot. Bonds8

About 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone

2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone (PubChem CID 130354275) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone.

Molecular Properties

Compound Name2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone
PubChem CID130354275
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Name2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone
SMILESC=C(OCC)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
InChIInChI=1S/C30H46N2O4/c1-6-35-19(3)25-13-15-32(31-25)18-27(34)24-11-10-22-21-9-8-20-16-26(33)28(36-7-2)17-30(20,5)23(21)12-14-29(22,24)4/h13,15,20-24,26,28,33H,3,6-12,14,16-18H2,1-2,4-5H3/t20-,21-,22-,23-,24+,26-,28-,29-,30-/m0/s1
InChIKeyGXOKGBWDNXQQPS-KHAURWJYSA-N
XLogP5.49
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.49
H-Bond Donors ≤ 51
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-[(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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone?
The IUPAC name of 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone (CID 130354275) is 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone.
What is the SMILES notation for 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone?
The canonical SMILES for 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone is C=C(OCC)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 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone?
The InChIKey is GXOKGBWDNXQQPS-KHAURWJYSA-N. The full InChI is InChI=1S/C30H46N2O4/c1-6-35-19(3)25-13-15-32(31-25)18-27(34)24-11-10-22-21-9-8-20-16-26(33)28(36-7-2)17-30(20,5)23(21)12-14-29(22,24)4/h13,15,20-24,26,28,33H,3,6-12,14,16-18H2,1-2,4-5H3/t20-,21-,22-,23-,24+,26-,28-,29-,30-/m0/s1.
What are the key properties of 2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone?
2-[3-(1-ethoxyethenyl)pyrazol-1-yl]-1-[(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]ethanone has a molecular weight of 498.71 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 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-[(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]ethanone is sourced from PubChem (CID 130354275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).