1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one

C24H36N2O2 — CID 165371814

IUPAC1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one
SMILESC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)C(CC(=O)Cn5cccn5)CC4C3CC[C@@H]2C1
InChIInChI=1S/C24H36N2O2/c1-23(28)8-6-19-16(14-23)4-5-21-20(19)7-9-24(2)17(13-22(21)24)12-18(27)15-26-11-3-10-25-26/h3,10-11,16-17,19-22,28H,4-9,12-15H2,1-2H3/t16-,17?,19+,20?,21?,22?,23-,24-/m1/s1
InChIKeyFWRVDEBAJAILCG-XRVHGCKCSA-N
MW384.56 g/mol
LogP4.47
Rot. Bonds4

About 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one

1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one (PubChem CID 165371814) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one.

Molecular Properties

Compound Name1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one
PubChem CID165371814
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one
SMILESC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)C(CC(=O)Cn5cccn5)CC4C3CC[C@@H]2C1
InChIInChI=1S/C24H36N2O2/c1-23(28)8-6-19-16(14-23)4-5-21-20(19)7-9-24(2)17(13-22(21)24)12-18(27)15-26-11-3-10-25-26/h3,10-11,16-17,19-22,28H,4-9,12-15H2,1-2H3/t16-,17?,19+,20?,21?,22?,23-,24-/m1/s1
InChIKeyFWRVDEBAJAILCG-XRVHGCKCSA-N
XLogP4.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one with MolForge

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Related Compounds

1-[(3R,5R,10S,13S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 167407619
1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 123473258
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376
1-[(3R,5R,10S,13S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118442431
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 170200306
1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile
CID 156859447
1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
CID 165371741
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 71553423
(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 158449242
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139297628
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86293134

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one?
The IUPAC name of 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one (CID 165371814) is 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one.
What is the SMILES notation for 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one?
The canonical SMILES for 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one is C[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)C(CC(=O)Cn5cccn5)CC4C3CC[C@@H]2C1.
What is the InChIKey of 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one?
The InChIKey is FWRVDEBAJAILCG-XRVHGCKCSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-23(28)8-6-19-16(14-23)4-5-21-20(19)7-9-24(2)17(13-22(21)24)12-18(27)15-26-11-3-10-25-26/h3,10-11,16-17,19-22,28H,4-9,12-15H2,1-2H3/t16-,17?,19+,20?,21?,22?,23-,24-/m1/s1.
What are the key properties of 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one?
1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one has a molecular weight of 384.56 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one is sourced from PubChem (CID 165371814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).