(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate

C51H67NO6 — CID 5074296

About (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate (PubChem CID 5074296) has the molecular formula C51H67NO6 and a molecular weight of 790.10 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
• PubChem CID: 5074296
• Molecular Formula: C51H67NO6
• Molecular Weight: 790.10 g/mol
• Exact Mass: 789.50
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
• SMILES: CC1CCC(C(C)C)C(OC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7ccccc7)cc4)CC(O)CCC6(C)C5CCC32C)C1
• InChI: InChI=1S/C51H67NO6/c1-33(2)40-18-13-34(3)28-42(40)58-46(55)52(31-39-12-9-27-57-39)32-50(56)24-21-44-48(50,5)23-20-43-47(4)22-19-38(53)29-49(47)25-26-51(43,44)41(30-49)45(54)37-16-14-36(15-17-37)35-10-7-6-8-11-35/h6-8,10-11,14-17,25-26,30,33-34,38-40,42-44,53,56H,9,12-13,18-24,27-29,31-32H2,1-5H3
• InChIKey: ZVZMJKJWAUDUCN-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.10
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate (CID 5074296) is (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate is CC1CCC(C(C)C)C(OC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7ccccc7)cc4)CC(O)CCC6(C)C5CCC32C)C1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The InChIKey is ZVZMJKJWAUDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67NO6/c1-33(2)40-18-13-34(3)28-42(40)58-46(55)52(31-39-12-9-27-57-39)32-50(56)24-21-44-48(50,5)23-20-43-47(4)22-19-38(53)29-49(47)25-26-51(43,44)41(30-49)45(54)37-16-14-36(15-17-37)35-10-7-6-8-11-35/h6-8,10-11,14-17,25-26,30,33-34,38-40,42-44,53,56H,9,12-13,18-24,27-29,31-32H2,1-5H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate has a molecular weight of 790.10 g/mol, XLogP of 10.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate is sourced from PubChem (CID 5074296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).