(2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C34H32N2O14 — CID 163132160

IUPAC(2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNc1ccc([C@@H](O)COc2ccc(-c3cc(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)cc4o3)cc2)[nH]1
InChIInChI=1S/C34H32N2O14/c35-25-9-8-19(36-25)21(39)14-46-18-6-4-16(5-7-18)22-11-20(38)26-23(48-22)12-24(31(27(26)40)47-13-15-2-1-3-17(37)10-15)49-34-30(43)28(41)29(42)32(50-34)33(44)45/h1-12,21,28-30,32,34,36-37,39-43H,13-14,35H2,(H,44,45)/t21-,28+,29-,30+,32-,34+/m0/s1
InChIKeyGNZVGBNEDSTJGE-NJVPYANBSA-N
MW692.63 g/mol
LogP1.74
Rot. Bonds11

About (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163132160) has the molecular formula C34H32N2O14 and a molecular weight of 692.63 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163132160
Molecular FormulaC34H32N2O14
Molecular Weight692.63 g/mol
Exact Mass692.19
IUPAC Name(2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNc1ccc([C@@H](O)COc2ccc(-c3cc(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)cc4o3)cc2)[nH]1
InChIInChI=1S/C34H32N2O14/c35-25-9-8-19(36-25)21(39)14-46-18-6-4-16(5-7-18)22-11-20(38)26-23(48-22)12-24(31(27(26)40)47-13-15-2-1-3-17(37)10-15)49-34-30(43)28(41)29(42)32(50-34)33(44)45/h1-12,21,28-30,32,34,36-37,39-43H,13-14,35H2,(H,44,45)/t21-,28+,29-,30+,32-,34+/m0/s1
InChIKeyGNZVGBNEDSTJGE-NJVPYANBSA-N
XLogP1.74
TPSA267.62 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.63
LogP ≤ 51.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(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
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
(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
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-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
CID 163183282
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,4R,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 22524508
(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
6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
CID 163150449
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 24721579
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
methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163132160) is (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is Nc1ccc([C@@H](O)COc2ccc(-c3cc(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)cc4o3)cc2)[nH]1.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GNZVGBNEDSTJGE-NJVPYANBSA-N. The full InChI is InChI=1S/C34H32N2O14/c35-25-9-8-19(36-25)21(39)14-46-18-6-4-16(5-7-18)22-11-20(38)26-23(48-22)12-24(31(27(26)40)47-13-15-2-1-3-17(37)10-15)49-34-30(43)28(41)29(42)32(50-34)33(44)45/h1-12,21,28-30,32,34,36-37,39-43H,13-14,35H2,(H,44,45)/t21-,28+,29-,30+,32-,34+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 692.63 g/mol, XLogP of 1.74, 11 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163132160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).