15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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

C41H45N3O8 — CID 162791933

IUPAC15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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
SMILESCNCC1CC(c2cc(O)c(O)c(OC)c2)CC(=O)C(C(O)CCc2ccc(O)c(OC)c2)Cc2ccnc(c2)Nc2ccc3cc(O)ccc3c21
InChIInChI=1S/C41H45N3O8/c1-42-22-28-17-26(27-20-36(49)41(50)38(21-27)52-3)19-35(48)31(33(46)10-4-23-5-11-34(47)37(15-23)51-2)14-24-12-13-43-39(16-24)44-32-9-6-25-18-29(45)7-8-30(25)40(28)32/h5-9,11-13,15-16,18,20-21,26,28,31,33,42,45-47,49-50H,4,10,14,17,19,22H2,1-3H3,(H,43,44)
InChIKeyXIWMWTCAEFRVER-UHFFFAOYSA-N
MW707.82 g/mol
LogP6.42
Rot. Bonds9

About 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 162791933) has the molecular formula C41H45N3O8 and a molecular weight of 707.82 g/mol. Its IUPAC name is 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 Name15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 CID162791933
Molecular FormulaC41H45N3O8
Molecular Weight707.82 g/mol
Exact Mass707.32
IUPAC Name15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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
SMILESCNCC1CC(c2cc(O)c(O)c(OC)c2)CC(=O)C(C(O)CCc2ccc(O)c(OC)c2)Cc2ccnc(c2)Nc2ccc3cc(O)ccc3c21
InChIInChI=1S/C41H45N3O8/c1-42-22-28-17-26(27-20-36(49)41(50)38(21-27)52-3)19-35(48)31(33(46)10-4-23-5-11-34(47)37(15-23)51-2)14-24-12-13-43-39(16-24)44-32-9-6-25-18-29(45)7-8-30(25)40(28)32/h5-9,11-13,15-16,18,20-21,26,28,31,33,42,45-47,49-50H,4,10,14,17,19,22H2,1-3H3,(H,43,44)
InChIKeyXIWMWTCAEFRVER-UHFFFAOYSA-N
XLogP6.42
TPSA173.63 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 56.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 with MolForge

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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]-13-(methylaminomethyl)-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-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 162791933) is 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 CNCC1CC(c2cc(O)c(O)c(OC)c2)CC(=O)C(C(O)CCc2ccc(O)c(OC)c2)Cc2ccnc(c2)Nc2ccc3cc(O)ccc3c21.
What is the InChIKey of 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 XIWMWTCAEFRVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O8/c1-42-22-28-17-26(27-20-36(49)41(50)38(21-27)52-3)19-35(48)31(33(46)10-4-23-5-11-34(47)37(15-23)51-2)14-24-12-13-43-39(16-24)44-32-9-6-25-18-29(45)7-8-30(25)40(28)32/h5-9,11-13,15-16,18,20-21,26,28,31,33,42,45-47,49-50H,4,10,14,17,19,22H2,1-3H3,(H,43,44).
What are the key properties of 15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 707.82 g/mol, XLogP of 6.42, 9 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-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-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 162791933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).