(5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate

C57H75NO5 — CID 3332576

About (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate (PubChem CID 3332576) has the molecular formula C57H75NO5 and a molecular weight of 854.23 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate
• PubChem CID: 3332576
• Molecular Formula: C57H75NO5
• Molecular Weight: 854.23 g/mol
• Exact Mass: 853.56
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate
• SMILES: CC1CCC(C(C)C)C(OC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7ccccc7)cc4)CC(O)CCC6(C)C5CCC32C)C1
• InChI: InChI=1S/C57H75NO5/c1-36(2)45-16-11-37(3)25-47(45)63-51(61)58(34-54-29-38-26-39(30-54)28-40(27-38)31-54)35-56(62)22-19-49-53(56,5)21-18-48-52(4)20-17-44(59)32-55(52)23-24-57(48,49)46(33-55)50(60)43-14-12-42(13-15-43)41-9-7-6-8-10-41/h6-10,12-15,23-24,33,36-40,44-45,47-49,59,62H,11,16-22,25-32,34-35H2,1-5H3
• InChIKey: DDHUPKBFIXRDSH-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.23
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(1-adamantylmethyl)-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]carbamate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate (CID 3332576) is (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate is CC1CCC(C(C)C)C(OC(=O)N(CC23CC4CC(CC(C4)C2)C3)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-(1-adamantylmethyl)-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]carbamate?

The InChIKey is DDHUPKBFIXRDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75NO5/c1-36(2)45-16-11-37(3)25-47(45)63-51(61)58(34-54-29-38-26-39(30-54)28-40(27-38)31-54)35-56(62)22-19-49-53(56,5)21-18-48-52(4)20-17-44(59)32-55(52)23-24-57(48,49)46(33-55)50(60)43-14-12-42(13-15-43)41-9-7-6-8-10-41/h6-10,12-15,23-24,33,36-40,44-45,47-49,59,62H,11,16-22,25-32,34-35H2,1-5H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate?

(5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate has a molecular weight of 854.23 g/mol, XLogP of 12.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-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]carbamate is sourced from PubChem (CID 3332576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).