15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one

C44H48N2O8 — CID 162905319

About 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one

15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one (PubChem CID 162905319) has the molecular formula C44H48N2O8 and a molecular weight of 732.87 g/mol. Its IUPAC name is 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one.

Molecular Properties

• Compound Name: 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one
• PubChem CID: 162905319
• Molecular Formula: C44H48N2O8
• Molecular Weight: 732.87 g/mol
• Exact Mass: 732.34
• IUPAC Name: 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one
• SMILES: COc1cc(CCC(O)C2Cc3ccnc(c3)Nc3ccc4cc(O)ccc4c3CCC(c3cc(O)c(O)c(OC4CCCCC4)c3)CC2=O)ccc1O
• InChI: InChI=1S/C44H48N2O8/c1-53-41-20-26(8-16-38(41)49)7-15-37(48)35-19-27-17-18-45-43(21-27)46-36-14-10-29-22-31(47)11-13-33(29)34(36)12-9-28(23-39(35)50)30-24-40(51)44(52)42(25-30)54-32-5-3-2-4-6-32/h8,10-11,13-14,16-18,20-22,24-25,28,32,35,37,47-49,51-52H,2-7,9,12,15,19,23H2,1H3,(H,45,46)
• InChIKey: ZIPIBHBFUNJLNC-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 161.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.87
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one?

The IUPAC name of 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one (CID 162905319) is 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one.

What is the SMILES notation for 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one?

The canonical SMILES for 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one is COc1cc(CCC(O)C2Cc3ccnc(c3)Nc3ccc4cc(O)ccc4c3CCC(c3cc(O)c(O)c(OC4CCCCC4)c3)CC2=O)ccc1O.

What is the InChIKey of 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one?

The InChIKey is ZIPIBHBFUNJLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O8/c1-53-41-20-26(8-16-38(41)49)7-15-37(48)35-19-27-17-18-45-43(21-27)46-36-14-10-29-22-31(47)11-13-33(29)34(36)12-9-28(23-39(35)50)30-24-40(51)44(52)42(25-30)54-32-5-3-2-4-6-32/h8,10-11,13-14,16-18,20-22,24-25,28,32,35,37,47-49,51-52H,2-7,9,12,15,19,23H2,1H3,(H,45,46).

What are the key properties of 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one?

15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one has a molecular weight of 732.87 g/mol, XLogP of 8.36, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one is sourced from PubChem (CID 162905319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).