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

C26H29NO11 — CID 166926994

IUPAC3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(C(=O)NC(C)C)C(O)C(O)C4O)cc3o2)cc1
InChIInChI=1S/C26H29NO11/c1-11(2)27-25(33)24-21(31)20(30)22(32)26(38-24)37-17-10-16-18(19(29)23(17)35-4)14(28)9-15(36-16)12-5-7-13(34-3)8-6-12/h5-11,20-22,24,26,29-32H,1-4H3,(H,27,33)
InChIKeyHUXYPMKVCLFINE-UHFFFAOYSA-N
MW531.51 g/mol
LogP0.89
Rot. Bonds7

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

3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide (PubChem CID 166926994) has the molecular formula C26H29NO11 and a molecular weight of 531.51 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide
PubChem CID166926994
Molecular FormulaC26H29NO11
Molecular Weight531.51 g/mol
Exact Mass531.17
IUPAC Name3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(C(=O)NC(C)C)C(O)C(O)C4O)cc3o2)cc1
InChIInChI=1S/C26H29NO11/c1-11(2)27-25(33)24-21(31)20(30)22(32)26(38-24)37-17-10-16-18(19(29)23(17)35-4)14(28)9-15(36-16)12-5-7-13(34-3)8-6-12/h5-11,20-22,24,26,29-32H,1-4H3,(H,27,33)
InChIKeyHUXYPMKVCLFINE-UHFFFAOYSA-N
XLogP0.89
TPSA177.15 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 162343347
(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
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
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
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-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 154962907
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 129359888
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid
CID 162924415
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 23304594
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 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
5,7-dihydroxy-6-methoxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163025590

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide?
The IUPAC name of 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) is 3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide.
What is the SMILES notation for 3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide?
The canonical SMILES for 3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide is COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(C(=O)NC(C)C)C(O)C(O)C4O)cc3o2)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide?
The InChIKey is HUXYPMKVCLFINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO11/c1-11(2)27-25(33)24-21(31)20(30)22(32)26(38-24)37-17-10-16-18(19(29)23(17)35-4)14(28)9-15(36-16)12-5-7-13(34-3)8-6-12/h5-11,20-22,24,26,29-32H,1-4H3,(H,27,33).
What are the key properties of 3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide?
3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 0.89, 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-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide is sourced from PubChem (CID 166926994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).