2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C28H38N2O3 — CID 163704206

IUPAC2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC#Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@](O)(COC)CC[C@]5(C)C4=CC[C@]23C)c1
InChIInChI=1S/C28H38N2O3/c1-5-19-15-29-30(16-19)17-25(31)24-9-8-22-21-7-6-20-14-28(32,18-33-4)13-12-26(20,2)23(21)10-11-27(22,24)3/h1,10,15-16,20-22,24,32H,6-9,11-14,17-18H2,2-4H3/t20-,21+,22+,24-,26+,27+,28-/m1/s1
InChIKeyBXJGRIQUMCVURG-KYJYDYNVSA-N
MW450.62 g/mol
LogP4.39
Rot. Bonds5

About 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 163704206) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID163704206
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC#Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@](O)(COC)CC[C@]5(C)C4=CC[C@]23C)c1
InChIInChI=1S/C28H38N2O3/c1-5-19-15-29-30(16-19)17-25(31)24-9-8-22-21-7-6-20-14-28(32,18-33-4)13-12-26(20,2)23(21)10-11-27(22,24)3/h1,10,15-16,20-22,24,32H,6-9,11-14,17-18H2,2-4H3/t20-,21+,22+,24-,26+,27+,28-/m1/s1
InChIKeyBXJGRIQUMCVURG-KYJYDYNVSA-N
XLogP4.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 163789570
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162737062
ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 163934304
(E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile
CID 166862519
(3S,5R,8S,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 146523154
1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone
CID 166862545
1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethanone
CID 163701967
1-[2-[(3R,5R,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 138660804
2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 160580036
1-[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 142613014
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
1-[2-[(3R,5R,8S,10R,13S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403444

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 163704206) is 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is C#Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@](O)(COC)CC[C@]5(C)C4=CC[C@]23C)c1.
What is the InChIKey of 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is BXJGRIQUMCVURG-KYJYDYNVSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-5-19-15-29-30(16-19)17-25(31)24-9-8-22-21-7-6-20-14-28(32,18-33-4)13-12-26(20,2)23(21)10-11-27(22,24)3/h1,10,15-16,20-22,24,32H,6-9,11-14,17-18H2,2-4H3/t20-,21+,22+,24-,26+,27+,28-/m1/s1.
What are the key properties of 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 450.62 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 163704206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).