1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone

C31H45N3O2 — CID 134179479

IUPAC1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone
SMILESCC(C)[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)Cn1cc2ccncc2n1
InChIInChI=1S/C31H45N3O2/c1-19(2)23-14-25-22-7-6-21-15-29(3,36)11-12-30(21,4)24(22)8-10-31(25,5)28(23)27(35)18-34-17-20-9-13-32-16-26(20)33-34/h9,13,16-17,19,21-25,28,36H,6-8,10-12,14-15,18H2,1-5H3/t21-,22+,23-,24-,25-,28+,29+,30-,31-/m0/s1
InChIKeyJVCLMGQHHVWDMD-PRSFZRDHSA-N
MW491.72 g/mol
LogP6.29
Rot. Bonds4

About 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone

1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone (PubChem CID 134179479) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone
PubChem CID134179479
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone
SMILESCC(C)[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)Cn1cc2ccncc2n1
InChIInChI=1S/C31H45N3O2/c1-19(2)23-14-25-22-7-6-21-15-29(3,36)11-12-30(21,4)24(22)8-10-31(25,5)28(23)27(35)18-34-17-20-9-13-32-16-26(20)33-34/h9,13,16-17,19,21-25,28,36H,6-8,10-12,14-15,18H2,1-5H3/t21-,22+,23-,24-,25-,28+,29+,30-,31-/m0/s1
InChIKeyJVCLMGQHHVWDMD-PRSFZRDHSA-N
XLogP6.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone with MolForge

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Related Compounds

1-[(3R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-2-ylethanone
CID 166762947
dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,12R,13S,14S,17S)-3-hydroxy-12-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8R,9S,10S,12R,13S,14S,17S)-3-hydroxy-12-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone;1-[(3R,5S,8R,9S,10S,12R,13S,14S,17S)-3-hydroxy-12-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone;oxido formate;1H-pyrazolo[5,4-c]pyridine
CID 163908422
1-(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-pyrazolo[4,3-c]pyridin-2-ylethanone
CID 123410188
2-[4-(aminomethyl)pyrazol-1-yl]-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130358651
1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone
CID 139363418
2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163517533
1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-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 130354412
2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;5-fluoro-2H-benzotriazole;2-(6-fluoroindazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(6-fluoroindazol-2-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 165088423
2-(4-acetyltriazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130354357
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 121291942
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(6-methoxyindazol-2-yl)ethanone
CID 134243442
2-(5-chloro-4,5-dihydroindazol-2-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163631420

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone?
The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone (CID 134179479) is 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone?
The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone is CC(C)[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)Cn1cc2ccncc2n1.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone?
The InChIKey is JVCLMGQHHVWDMD-PRSFZRDHSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-19(2)23-14-25-22-7-6-21-15-29(3,36)11-12-30(21,4)24(22)8-10-31(25,5)28(23)27(35)18-34-17-20-9-13-32-16-26(20)33-34/h9,13,16-17,19,21-25,28,36H,6-8,10-12,14-15,18H2,1-5H3/t21-,22+,23-,24-,25-,28+,29+,30-,31-/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone?
1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone has a molecular weight of 491.72 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-3-hydroxy-3,10,13-trimethyl-16-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-c]pyridin-2-ylethanone is sourced from PubChem (CID 134179479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).