1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone

C26H35N3O3 — CID 156680578

IUPAC1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone
SMILES[C-]#[N+]c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC[C@@]6(CC[C@@](C)(O)CC56)C4CC[C@]23C)n1
InChIInChI=1S/C26H35N3O3/c1-24(31)9-10-26-15-32-22(20(26)13-24)12-16-17-4-5-19(25(17,2)8-6-18(16)26)21(30)14-29-11-7-23(27-3)28-29/h7,11,16-20,22,31H,4-6,8-10,12-15H2,1-2H3/t16-,17-,18?,19+,20?,22+,24+,25-,26-/m0/s1
InChIKeyXTQIGICCNFLJDI-WQDNRERUSA-N
MW437.58 g/mol
LogP4.40
Rot. Bonds3

About 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone

1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone (PubChem CID 156680578) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone
PubChem CID156680578
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone
SMILES[C-]#[N+]c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC[C@@]6(CC[C@@](C)(O)CC56)C4CC[C@]23C)n1
InChIInChI=1S/C26H35N3O3/c1-24(31)9-10-26-15-32-22(20(26)13-24)12-16-17-4-5-19(25(17,2)8-6-18(16)26)21(30)14-29-11-7-23(27-3)28-29/h7,11,16-20,22,31H,4-6,8-10,12-15H2,1-2H3/t16-,17-,18?,19+,20?,22+,24+,25-,26-/m0/s1
InChIKeyXTQIGICCNFLJDI-WQDNRERUSA-N
XLogP4.40
TPSA68.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 139408329
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-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-(3-methylpyrazol-1-yl)ethanone
CID 122471553
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
1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-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;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 158447316
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 134237688
1-[2-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 154991410
1-[(3R,5R,8S,9S,10R,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-(triazol-1-yl)ethanone
CID 138660891
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-(3-methylsulfinylpyrazol-1-yl)ethanone
CID 121290040
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-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86294252
1-[2-[(3R,5R,8R,9R,10S,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-oxoethyl]pyrazole-3-carbonitrile
CID 139298019
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,8S,9S,10S,13S,14S,17S)-10-ethyl-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-(6-methylpyrazolo[4,3-b]pyridin-2-yl)ethanone
CID 122471590

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone?
The IUPAC name of 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone (CID 156680578) is 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone is [C-]#[N+]c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC[C@@]6(CC[C@@](C)(O)CC56)C4CC[C@]23C)n1.
What is the InChIKey of 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone?
The InChIKey is XTQIGICCNFLJDI-WQDNRERUSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-24(31)9-10-26-15-32-22(20(26)13-24)12-16-17-4-5-19(25(17,2)8-6-18(16)26)21(30)14-29-11-7-23(27-3)28-29/h7,11,16-20,22,31H,4-6,8-10,12-15H2,1-2H3/t16-,17-,18?,19+,20?,22+,24+,25-,26-/m0/s1.
What are the key properties of 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone?
1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone has a molecular weight of 437.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone is sourced from PubChem (CID 156680578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).