[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate

C79H98O7 — CID 162823617

About [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate

[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate (PubChem CID 162823617) has the molecular formula C79H98O7 and a molecular weight of 1159.65 g/mol. Its IUPAC name is [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate
• PubChem CID: 162823617
• Molecular Formula: C79H98O7
• Molecular Weight: 1159.65 g/mol
• Exact Mass: 1158.73
• IUPAC Name: [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate
• SMILES: CC(CCCc1ccccc1)CCC(O)C12C(O)CCC(C)(C3CC4c5cccc6ccc7c(c56)C5C(CC6(c8ccccc8)CCCCC76)C67CCC(CC#CC3CC45C6)C7)C1C(OC(=O)C1CCCCC1)CC(C)C2(O)CCC1=CC(=O)OC1
• InChI: InChI=1S/C79H98O7/c1-50(18-15-21-52-19-7-4-8-20-52)31-34-66(80)79-67(81)37-39-74(3,72(79)65(86-73(83)56-23-9-5-10-24-56)42-51(2)78(79,84)41-36-54-43-68(82)85-48-54)62-44-63-59-29-17-25-55-32-33-60-61-30-13-14-38-76(61,58-27-11-6-12-28-58)47-64-71(70(60)69(55)59)77(63)46-57(62)26-16-22-53-35-40-75(64,45-53)49-77/h4,6-8,11-12,17,19-20,25,27-29,32-33,43,50-51,53,56-57,61-67,71-72,80-81,84H,5,9-10,13-15,18,21-24,30-31,34-42,44-49H2,1-3H3
• InChIKey: DNLUOJILJURQFH-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.65
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate?

The IUPAC name of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate (CID 162823617) is [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate.

What is the SMILES notation for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate?

The canonical SMILES for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate is CC(CCCc1ccccc1)CCC(O)C12C(O)CCC(C)(C3CC4c5cccc6ccc7c(c56)C5C(CC6(c8ccccc8)CCCCC76)C67CCC(CC#CC3CC45C6)C7)C1C(OC(=O)C1CCCCC1)CC(C)C2(O)CCC1=CC(=O)OC1.

What is the InChIKey of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate?

The InChIKey is DNLUOJILJURQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H98O7/c1-50(18-15-21-52-19-7-4-8-20-52)31-34-66(80)79-67(81)37-39-74(3,72(79)65(86-73(83)56-23-9-5-10-24-56)42-51(2)78(79,84)41-36-54-43-68(82)85-48-54)62-44-63-59-29-17-25-55-32-33-60-61-30-13-14-38-76(61,58-27-11-6-12-28-58)47-64-71(70(60)69(55)59)77(63)46-57(62)26-16-22-53-35-40-75(64,45-53)49-77/h4,6-8,11-12,17,19-20,25,27-29,32-33,43,50-51,53,56-57,61-67,71-72,80-81,84H,5,9-10,13-15,18,21-24,30-31,34-42,44-49H2,1-3H3.

What are the key properties of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate?

[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate has a molecular weight of 1159.65 g/mol, XLogP of 16.34, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] cyclohexanecarboxylate is sourced from PubChem (CID 162823617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).