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

C39H42N2O8 — CID 163147944

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

15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one (PubChem CID 163147944) has the molecular formula C39H42N2O8 and a molecular weight of 666.77 g/mol. Its IUPAC name is 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one.

Molecular Properties

• Compound Name: 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one
• PubChem CID: 163147944
• Molecular Formula: C39H42N2O8
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.29
• IUPAC Name: 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one
• SMILES: COc1cc(CCC(O)C2CC3=CCNC(=C3)Nc3ccc4cc(O)ccc4c3CCC(c3cc(O)c(O)c(OC)c3)CC2=O)ccc1O
• InChI: InChI=1S/C39H42N2O8/c1-48-36-16-22(4-12-33(36)44)3-11-32(43)30-15-23-13-14-40-38(17-23)41-31-10-6-25-18-27(42)7-9-28(25)29(31)8-5-24(19-34(30)45)26-20-35(46)39(47)37(21-26)49-2/h4,6-7,9-10,12-13,16-18,20-21,24,30,32,40-44,46-47H,3,5,8,11,14-15,19H2,1-2H3
• InChIKey: MGSNGAWKQPDVNW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 160.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	7
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-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one?

The IUPAC name of 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one (CID 163147944) is 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one.

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

The canonical SMILES for 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one is COc1cc(CCC(O)C2CC3=CCNC(=C3)Nc3ccc4cc(O)ccc4c3CCC(c3cc(O)c(O)c(OC)c3)CC2=O)ccc1O.

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

The InChIKey is MGSNGAWKQPDVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O8/c1-48-36-16-22(4-12-33(36)44)3-11-32(43)30-15-23-13-14-40-38(17-23)41-31-10-6-25-18-27(42)7-9-28(25)29(31)8-5-24(19-34(30)45)26-20-35(46)39(47)37(21-26)49-2/h4,6-7,9-10,12-13,16-18,20-21,24,30,32,40-44,46-47H,3,5,8,11,14-15,19H2,1-2H3.

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

15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one has a molecular weight of 666.77 g/mol, XLogP of 6.15, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaen-17-one is sourced from PubChem (CID 163147944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).