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

C31H43N3O3 — CID 175723007

About 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

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 (PubChem CID 175723007) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175723007
• Molecular Formula: C31H43N3O3
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.33
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1)nnn2CC(=O)[C@H]1[C@H]2CCCC2C2C3CCC4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C31H43N3O3/c1-30(36)13-11-20-18(16-30)7-9-24-21(20)12-14-31(2)28(24)22-5-4-6-23(22)29(31)27(35)17-34-26-10-8-19(37-3)15-25(26)32-33-34/h8,10,15,18,20-24,28-29,36H,4-7,9,11-14,16-17H2,1-3H3/t18?,20-,21+,22?,23-,24?,28?,29+,30+,31-/m0/s1
• InChIKey: FYKIMRQXRHMXKZ-QYVXZMFLSA-N
• XLogP: 5.66
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1)nnn2CC(=O)[C@H]1[C@H]2CCCC2C2C3CCC4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@@]21C.

What is the InChIKey of 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?

The InChIKey is FYKIMRQXRHMXKZ-QYVXZMFLSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-30(36)13-11-20-18(16-30)7-9-24-21(20)12-14-31(2)28(24)22-5-4-6-23(22)29(31)27(35)17-34-26-10-8-19(37-3)15-25(26)32-33-34/h8,10,15,18,20-24,28-29,36H,4-7,9,11-14,16-17H2,1-3H3/t18?,20-,21+,22?,23-,24?,28?,29+,30+,31-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 505.70 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175723007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).