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

C30H29NO11 — CID 163470153

IUPAC3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(C)c(OC4OC(C(=O)Nc5cccc(OC)c5)C(O)C(O)C4O)cc3o2)cc1
InChIInChI=1S/C30H29NO11/c1-14-20(13-22-23(24(14)33)19(32)12-21(40-22)15-7-9-17(38-2)10-8-15)41-30-27(36)25(34)26(35)28(42-30)29(37)31-16-5-4-6-18(11-16)39-3/h4-13,25-28,30,33-36H,1-3H3,(H,31,37)
InChIKeyBVWXQLYSXHZMPH-UHFFFAOYSA-N
MW579.56 g/mol
LogP2.32
Rot. Bonds7

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

3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide (PubChem CID 163470153) has the molecular formula C30H29NO11 and a molecular weight of 579.56 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide
PubChem CID163470153
Molecular FormulaC30H29NO11
Molecular Weight579.56 g/mol
Exact Mass579.17
IUPAC Name3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(C)c(OC4OC(C(=O)Nc5cccc(OC)c5)C(O)C(O)C4O)cc3o2)cc1
InChIInChI=1S/C30H29NO11/c1-14-20(13-22-23(24(14)33)19(32)12-21(40-22)15-7-9-17(38-2)10-8-15)41-30-27(36)25(34)26(35)28(42-30)29(37)31-16-5-4-6-18(11-16)39-3/h4-13,25-28,30,33-36H,1-3H3,(H,31,37)
InChIKeyBVWXQLYSXHZMPH-UHFFFAOYSA-N
XLogP2.32
TPSA177.15 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
(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
(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043508
7-methoxy-2-(4-methoxyphenyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 71307300
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
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
(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
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107405
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163024871
methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 162867095

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide?
The IUPAC name of 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) is 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide.
What is the SMILES notation for 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide?
The canonical SMILES for 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide is COc1ccc(-c2cc(=O)c3c(O)c(C)c(OC4OC(C(=O)Nc5cccc(OC)c5)C(O)C(O)C4O)cc3o2)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide?
The InChIKey is BVWXQLYSXHZMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO11/c1-14-20(13-22-23(24(14)33)19(32)12-21(40-22)15-7-9-17(38-2)10-8-15)41-30-27(36)25(34)26(35)28(42-30)29(37)31-16-5-4-6-18(11-16)39-3/h4-13,25-28,30,33-36H,1-3H3,(H,31,37).
What are the key properties of 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide?
3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide has a molecular weight of 579.56 g/mol, XLogP of 2.32, 7 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-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide is sourced from PubChem (CID 163470153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).