[4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate

C57H70N2O10 — CID 91612905

About [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate

[4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate (PubChem CID 91612905) has the molecular formula C57H70N2O10 and a molecular weight of 943.19 g/mol. Its IUPAC name is [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate
• PubChem CID: 91612905
• Molecular Formula: C57H70N2O10
• Molecular Weight: 943.19 g/mol
• Exact Mass: 942.50
• IUPAC Name: [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate
• SMILES: COCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)C4CCC(CCCOC)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C57H70N2O10/c1-66-35-3-5-40-7-21-46(22-8-40)54(62)68-51-30-16-42(17-31-51)15-29-50(60)39-56(37-44-11-25-48(58)26-12-44,38-45-13-27-49(59)28-14-45)57(64,65)53(61)34-20-43-18-32-52(33-19-43)69-55(63)47-23-9-41(10-24-47)6-4-36-67-2/h11-20,25-34,40-41,46-47,64-65H,3-10,21-24,35-39,58-59H2,1-2H3
• InChIKey: LLTXBHPICRSTGC-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 197.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.19
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate?

The IUPAC name of [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate (CID 91612905) is [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate is COCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)C4CCC(CCCOC)CC4)cc3)cc2)CC1.

What is the InChIKey of [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate?

The InChIKey is LLTXBHPICRSTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H70N2O10/c1-66-35-3-5-40-7-21-46(22-8-40)54(62)68-51-30-16-42(17-31-51)15-29-50(60)39-56(37-44-11-25-48(58)26-12-44,38-45-13-27-49(59)28-14-45)57(64,65)53(61)34-20-43-18-32-52(33-19-43)69-55(63)47-23-9-41(10-24-47)6-4-36-67-2/h11-20,25-34,40-41,46-47,64-65H,3-10,21-24,35-39,58-59H2,1-2H3.

What are the key properties of [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate?

[4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate has a molecular weight of 943.19 g/mol, XLogP of 9.54, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91612905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).