15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one

C48H53N3O8 — CID 163138095

About 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one

15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one (PubChem CID 163138095) has the molecular formula C48H53N3O8 and a molecular weight of 799.97 g/mol. Its IUPAC name is 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one.

Molecular Properties

• Compound Name: 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
• PubChem CID: 163138095
• Molecular Formula: C48H53N3O8
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.38
• IUPAC Name: 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
• SMILES: COc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OC)c3)CCc3c(ccc4cc(O)ccc34)NC3=CC(=CCN3)C23CCCC3Cc2ccc[nH]2)ccc1O
• InChI: InChI=1S/C48H53N3O8/c1-58-43-21-28(7-15-39(43)53)8-16-40(54)46-41(55)23-29(31-24-42(56)47(57)44(25-31)59-2)9-12-37-36-13-11-35(52)22-30(36)10-14-38(37)51-45-27-33(17-20-50-45)48(46)18-3-5-32(48)26-34-6-4-19-49-34/h4,6-7,10-11,13-15,17,19,21-22,24-25,27,29,32,40,46,49-54,56-57H,3,5,8-9,12,16,18,20,23,26H2,1-2H3
• InChIKey: ISZHYCZQSQDEEG-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 176.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	8
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'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The IUPAC name of 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one (CID 163138095) is 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-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'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The canonical SMILES for 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one is COc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OC)c3)CCc3c(ccc4cc(O)ccc34)NC3=CC(=CCN3)C23CCCC3Cc2ccc[nH]2)ccc1O.

What is the InChIKey of 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The InChIKey is ISZHYCZQSQDEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N3O8/c1-58-43-21-28(7-15-39(43)53)8-16-40(54)46-41(55)23-29(31-24-42(56)47(57)44(25-31)59-2)9-12-37-36-13-11-35(52)22-30(36)10-14-38(37)51-45-27-33(17-20-50-45)48(46)18-3-5-32(48)26-34-6-4-19-49-34/h4,6-7,10-11,13-15,17,19,21-22,24-25,27,29,32,40,46,49-54,56-57H,3,5,8-9,12,16,18,20,23,26H2,1-2H3.

What are the key properties of 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one has a molecular weight of 799.97 g/mol, XLogP of 8.12, 9 rotatable bonds, 8 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'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one is sourced from PubChem (CID 163138095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).