1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile

C28H39N3O3 — CID 162697864

IUPAC1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile
SMILESCOC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3C4CC4[C@H](C(=O)Cn4ccc(C#N)n4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H39N3O3/c1-26(33)9-10-28(16-34-3)17(13-26)4-5-19-22(28)6-8-27(2)24(19)20-12-21(20)25(27)23(32)15-31-11-7-18(14-29)30-31/h7,11,17,19-22,24-25,33H,4-6,8-10,12-13,15-16H2,1-3H3/t17-,19-,20?,21?,22+,24-,25-,26-,27+,28-/m1/s1
InChIKeyJTCOFVYAMKXBGB-MILBNGNESA-N
MW465.64 g/mol
LogP4.22
Rot. Bonds5

About 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile

1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile (PubChem CID 162697864) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile
PubChem CID162697864
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile
SMILESCOC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3C4CC4[C@H](C(=O)Cn4ccc(C#N)n4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H39N3O3/c1-26(33)9-10-28(16-34-3)17(13-26)4-5-19-22(28)6-8-27(2)24(19)20-12-21(20)25(27)23(32)15-31-11-7-18(14-29)30-31/h7,11,17,19-22,24-25,33H,4-6,8-10,12-13,15-16H2,1-3H3/t17-,19-,20?,21?,22+,24-,25-,26-,27+,28-/m1/s1
InChIKeyJTCOFVYAMKXBGB-MILBNGNESA-N
XLogP4.22
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile with MolForge

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Related Compounds

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-[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-[(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
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-[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,10R,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-pyrazolo[3,4-b]pyridin-2-ylethanone
CID 122471601
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,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,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,5R,8R,9R,10S,13R,14S,17S)-15-fluoro-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 139408015
3-cyclopropyl-1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407734
2-(benzimidazol-1-yl)-1-[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]ethanone
CID 123995411

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile (CID 162697864) is 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile is COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3C4CC4[C@H](C(=O)Cn4ccc(C#N)n4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile?
The InChIKey is JTCOFVYAMKXBGB-MILBNGNESA-N. The full InChI is InChI=1S/C28H39N3O3/c1-26(33)9-10-28(16-34-3)17(13-26)4-5-19-22(28)6-8-27(2)24(19)20-12-21(20)25(27)23(32)15-31-11-7-18(14-29)30-31/h7,11,17,19-22,24-25,33H,4-6,8-10,12-13,15-16H2,1-3H3/t17-,19-,20?,21?,22+,24-,25-,26-,27+,28-/m1/s1.
What are the key properties of 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile?
1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile has a molecular weight of 465.64 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S,6S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 162697864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).