3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide

C36H33NO11 — CID 163463379

IUPAC3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide
SMILESCOc1ccccc1NC(=O)C1OC(Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2C)C(O)C(O)C1O
InChIInChI=1S/C36H33NO11/c1-19-26(47-36-33(42)31(40)32(41)34(48-36)35(43)37-23-10-6-7-11-25(23)44-2)17-28-29(30(19)39)24(38)16-27(46-28)21-12-14-22(15-13-21)45-18-20-8-4-3-5-9-20/h3-17,31-34,36,39-42H,18H2,1-2H3,(H,37,43)
InChIKeyBQNCIRAJASPFBX-UHFFFAOYSA-N
MW655.66 g/mol
LogP3.89
Rot. Bonds9

About 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide

3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide (PubChem CID 163463379) has the molecular formula C36H33NO11 and a molecular weight of 655.66 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide
PubChem CID163463379
Molecular FormulaC36H33NO11
Molecular Weight655.66 g/mol
Exact Mass655.21
IUPAC Name3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide
SMILESCOc1ccccc1NC(=O)C1OC(Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2C)C(O)C(O)C1O
InChIInChI=1S/C36H33NO11/c1-19-26(47-36-33(42)31(40)32(41)34(48-36)35(43)37-23-10-6-7-11-25(23)44-2)17-28-29(30(19)39)24(38)16-27(46-28)21-12-14-22(15-13-21)45-18-20-8-4-3-5-9-20/h3-17,31-34,36,39-42H,18H2,1-2H3,(H,37,43)
InChIKeyBQNCIRAJASPFBX-UHFFFAOYSA-N
XLogP3.89
TPSA177.15 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide
CID 163470153
methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 177395716
methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 162343347
(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide
CID 166926994
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11762528
disodium;cobalt(2+);bis((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid);octahydrate
CID 76902734
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5317357
5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 154962907
5,6-dihydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 623002

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide?
The IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide (CID 163463379) is 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide.
What is the SMILES notation for 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide?
The canonical SMILES for 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide is COc1ccccc1NC(=O)C1OC(Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2C)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide?
The InChIKey is BQNCIRAJASPFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO11/c1-19-26(47-36-33(42)31(40)32(41)34(48-36)35(43)37-23-10-6-7-11-25(23)44-2)17-28-29(30(19)39)24(38)16-27(46-28)21-12-14-22(15-13-21)45-18-20-8-4-3-5-9-20/h3-17,31-34,36,39-42H,18H2,1-2H3,(H,37,43).
What are the key properties of 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide?
3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide has a molecular weight of 655.66 g/mol, XLogP of 3.89, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide is sourced from PubChem (CID 163463379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).