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

C27H42N2O2 — CID 163609244

IUPAC1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)[C@H]2CC[C@H]3[C@]4(C)CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C27H42N2O2/c1-18-15-28-29(16-18)17-21(30)20-6-7-22-26(20,4)11-9-23-25(3)13-12-24(2,31)14-19(25)8-10-27(22,23)5/h15-16,19-20,22-23,31H,6-14,17H2,1-5H3/t19-,20+,22+,23+,24+,25-,26+,27-/m0/s1
InChIKeyHEMBTBJJHAQHPE-OOEKEVHWSA-N
MW426.65 g/mol
LogP5.56
Rot. Bonds3

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

1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 163609244) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID163609244
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)[C@H]2CC[C@H]3[C@]4(C)CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C27H42N2O2/c1-18-15-28-29(16-18)17-21(30)20-6-7-22-26(20,4)11-9-23-25(3)13-12-24(2,31)14-19(25)8-10-27(22,23)5/h15-16,19-20,22-23,31H,6-14,17H2,1-5H3/t19-,20+,22+,23+,24+,25-,26+,27-/m0/s1
InChIKeyHEMBTBJJHAQHPE-OOEKEVHWSA-N
XLogP5.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 163609244) is 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@]4(C)CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1.
What is the InChIKey of 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is HEMBTBJJHAQHPE-OOEKEVHWSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-18-15-28-29(16-18)17-21(30)20-6-7-22-26(20,4)11-9-23-25(3)13-12-24(2,31)14-19(25)8-10-27(22,23)5/h15-16,19-20,22-23,31H,6-14,17H2,1-5H3/t19-,20+,22+,23+,24+,25-,26+,27-/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 426.65 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 163609244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).