5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

C29H27NO9 — CID 134715255

IUPAC5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESCOc1cc(O)c(COc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4ccnc(c24)C3=O)cc1OC
InChIInChI=1S/C29H27NO9/c1-33-19-9-14(18(31)12-21(19)35-3)13-39-22-11-17-16(10-20(22)34-2)24-23-15(7-8-30-25(23)26(17)32)27(36-4)29(38-6)28(24)37-5/h7-12,31H,13H2,1-6H3
InChIKeyLHTZHKQWUHDJDX-UHFFFAOYSA-N
MW533.53 g/mol
LogP4.78
Rot. Bonds9

About 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (PubChem CID 134715255) has the molecular formula C29H27NO9 and a molecular weight of 533.53 g/mol. Its IUPAC name is 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
PubChem CID134715255
Molecular FormulaC29H27NO9
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESCOc1cc(O)c(COc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4ccnc(c24)C3=O)cc1OC
InChIInChI=1S/C29H27NO9/c1-33-19-9-14(18(31)12-21(19)35-3)13-39-22-11-17-16(10-20(22)34-2)24-23-15(7-8-30-25(23)26(17)32)27(36-4)29(38-6)28(24)37-5/h7-12,31H,13H2,1-6H3
InChIKeyLHTZHKQWUHDJDX-UHFFFAOYSA-N
XLogP4.78
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The IUPAC name of 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (CID 134715255) is 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The canonical SMILES for 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is COc1cc(O)c(COc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4ccnc(c24)C3=O)cc1OC.
What is the InChIKey of 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The InChIKey is LHTZHKQWUHDJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO9/c1-33-19-9-14(18(31)12-21(19)35-3)13-39-22-11-17-16(10-20(22)34-2)24-23-15(7-8-30-25(23)26(17)32)27(36-4)29(38-6)28(24)37-5/h7-12,31H,13H2,1-6H3.
What are the key properties of 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one has a molecular weight of 533.53 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 134715255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).