1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone

C28H37N3O3 — CID 146363046

IUPAC1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
SMILESCOc1ccc2c(c1)nnn2CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C5C[C@@]5(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H37N3O3/c1-27-11-9-17-18-10-12-28(33)14-23(28)20(18)5-4-19(17)21(27)6-7-22(27)26(32)15-31-25-8-3-16(34-2)13-24(25)29-30-31/h3,8,13,17-23,33H,4-7,9-12,14-15H2,1-2H3/t17-,18-,19-,20-,21+,22-,23?,27+,28+/m1/s1
InChIKeyGOXPRCIZPMIVSJ-NHWVLSNOSA-N
MW463.62 g/mol
LogP4.64
Rot. Bonds4

About 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone

1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone (PubChem CID 146363046) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
PubChem CID146363046
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
SMILESCOc1ccc2c(c1)nnn2CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C5C[C@@]5(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H37N3O3/c1-27-11-9-17-18-10-12-28(33)14-23(28)20(18)5-4-19(17)21(27)6-7-22(27)26(32)15-31-25-8-3-16(34-2)13-24(25)29-30-31/h3,8,13,17-23,33H,4-7,9-12,14-15H2,1-2H3/t17-,18-,19-,20-,21+,22-,23?,27+,28+/m1/s1
InChIKeyGOXPRCIZPMIVSJ-NHWVLSNOSA-N
XLogP4.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone with MolForge

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Related Compounds

2-(benzotriazol-1-yl)-1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 134274856
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-2-yl)ethanone
CID 146363083
1-[(3R,5R,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-(5-methoxybenzotriazol-1-yl)ethanone
CID 166834310
1-[(3R,5R,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-(5-methoxybenzotriazol-1-yl)ethanone
CID 142612895
2-(5-fluorobenzotriazol-1-yl)-1-[(3R,5R,8R,10S,13S,14S,17S)-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]ethanone
CID 155180640
1-[(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-(5-methoxybenzotriazol-1-yl)ethanone
CID 153333755
1-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
CID 175723007
2-(benzotriazol-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;2-(benzotriazol-2-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;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]-2-(5-methoxybenzotriazol-1-yl)ethanone;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]-2-(5-methoxybenzotriazol-2-yl)ethanone;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]-2-(4-methyltriazol-2-yl)ethanone
CID 160741308
2-(5-fluorobenzotriazol-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 121291893
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 139393576
1-(5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl)-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone
CID 123524121
1-[(3R,5S,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-(triazolo[4,5-c]pyridin-3-yl)ethanone
CID 175637660

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone?
The IUPAC name of 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone (CID 146363046) is 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone is COc1ccc2c(c1)nnn2CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C5C[C@@]5(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone?
The InChIKey is GOXPRCIZPMIVSJ-NHWVLSNOSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-27-11-9-17-18-10-12-28(33)14-23(28)20(18)5-4-19(17)21(27)6-7-22(27)26(32)15-31-25-8-3-16(34-2)13-24(25)29-30-31/h3,8,13,17-23,33H,4-7,9-12,14-15H2,1-2H3/t17-,18-,19-,20-,21+,22-,23?,27+,28+/m1/s1.
What are the key properties of 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone?
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone has a molecular weight of 463.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone is sourced from PubChem (CID 146363046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).