15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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

C59H67N4O8- — CID 162819326

About 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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 162819326) has the molecular formula C59H67N4O8- and a molecular weight of 960.20 g/mol. Its IUPAC name is 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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: 162819326
• Molecular Formula: C59H67N4O8-
• Molecular Weight: 960.20 g/mol
• Exact Mass: 959.50
• IUPAC Name: 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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: CNCC1CC(c2cc(O)c(O)c(OCC3C=CCC(C)C3)c2)CC(=O)C(C(O)CCc2ccc(O)c3c2CCCO3)C2(CCCC2Cc2ccc[n-]2)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21
• InChI: InChI=1S/C59H67N4O8/c1-35-7-3-8-36(25-35)34-71-53-30-40(29-52(68)57(53)69)39-26-41(33-60-2)55-46-16-15-45(64)27-38(46)12-17-48(55)63-54-32-43(20-23-62-54)59(21-4-9-42(59)31-44-10-5-22-61-44)56(51(67)28-39)49(65)18-13-37-14-19-50(66)58-47(37)11-6-24-70-58/h3,5,8,10,12,14-17,19-20,22-23,27,29-30,32,35-36,39,41-42,49,56,60,64-66,68-69H,4,6-7,9,11,13,18,21,24-26,28,31,33-34H2,1-2H3,(H,62,63)/q-1
• InChIKey: MQMBBNDNVWSVPF-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 187.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.20
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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 162819326) is 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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 CNCC1CC(c2cc(O)c(O)c(OCC3C=CCC(C)C3)c2)CC(=O)C(C(O)CCc2ccc(O)c3c2CCCO3)C2(CCCC2Cc2ccc[n-]2)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21.

What is the InChIKey of 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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 MQMBBNDNVWSVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H67N4O8/c1-35-7-3-8-36(25-35)34-71-53-30-40(29-52(68)57(53)69)39-26-41(33-60-2)55-46-16-15-45(64)27-38(46)12-17-48(55)63-54-32-43(20-23-62-54)59(21-4-9-42(59)31-44-10-5-22-61-44)56(51(67)28-39)49(65)18-13-37-14-19-50(66)58-47(37)11-6-24-70-58/h3,5,8,10,12,14-17,19-20,22-23,27,29-30,32,35-36,39,41-42,49,56,60,64-66,68-69H,4,6-7,9,11,13,18,21,24-26,28,31,33-34H2,1-2H3,(H,62,63)/q-1.

What are the key properties of 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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 960.20 g/mol, XLogP of 10.40, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(pyrrol-1-id-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 162819326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).