15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one

C53H61N3O9 — CID 162908966

About 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one

15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one (PubChem CID 162908966) has the molecular formula C53H61N3O9 and a molecular weight of 884.08 g/mol. Its IUPAC name is 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one.

Molecular Properties

• Compound Name: 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
• PubChem CID: 162908966
• Molecular Formula: C53H61N3O9
• Molecular Weight: 884.08 g/mol
• Exact Mass: 883.44
• IUPAC Name: 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
• SMILES: COc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OCCCC(C)C)c3)CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)C23CCC(O)C3Cc2ccc[nH]2)ccc1O
• InChI: InChI=1S/C53H61N3O9/c1-31(2)6-5-23-65-49-28-35(27-47(62)52(49)63)33-10-13-40-39-14-12-38(57)25-34(39)11-15-42(40)56-50-29-36(19-22-55-50)53(20-18-43(58)41(53)30-37-7-4-21-54-37)51(46(61)26-33)45(60)17-9-32-8-16-44(59)48(24-32)64-3/h4,7-8,11-12,14-16,19,21-22,24-25,27-29,31,33,41,43,45,51,54,57-60,62-63H,5-6,9-10,13,17-18,20,23,26,30H2,1-3H3,(H,55,56)
• InChIKey: OBYSKDPTPNEQRD-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 197.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	884.08
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?

The IUPAC name of 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one (CID 162908966) is 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one.

What is the SMILES notation for 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?

The canonical SMILES for 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one is COc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OCCCC(C)C)c3)CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)C23CCC(O)C3Cc2ccc[nH]2)ccc1O.

What is the InChIKey of 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?

The InChIKey is OBYSKDPTPNEQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N3O9/c1-31(2)6-5-23-65-49-28-35(27-47(62)52(49)63)33-10-13-40-39-14-12-38(57)25-34(39)11-15-42(40)56-50-29-36(19-22-55-50)53(20-18-43(58)41(53)30-37-7-4-21-54-37)51(46(61)26-33)45(60)17-9-32-8-16-44(59)48(24-32)64-3/h4,7-8,11-12,14-16,19,21-22,24-25,27-29,31,33,41,43,45,51,54,57-60,62-63H,5-6,9-10,13,17-18,20,23,26,30H2,1-3H3,(H,55,56).

What are the key properties of 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?

15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one has a molecular weight of 884.08 g/mol, XLogP of 9.50, 13 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one is sourced from PubChem (CID 162908966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).