[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate

C33H38O16 — CID 132502910

IUPAC[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4OC(C)=O)c(OC)cc3o2)cc1
InChIInChI=1S/C33H38O16/c1-13-29(45-14(2)35)28(41)32(46-15(3)36)33(44-13)49-31-27(40)25(38)22(12-34)48-30(31)24-20(43-5)11-21-23(26(24)39)18(37)10-19(47-21)16-6-8-17(42-4)9-7-16/h6-11,13,22,25,27-34,38-41H,12H2,1-5H3/t13-,22+,25+,27-,28+,29-,30-,31+,32+,33-/m0/s1
InChIKeyJLDYEPRAQVZXDY-DBFZNVSRSA-N
MW690.65 g/mol
LogP0.69
Rot. Bonds9

About [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 132502910) has the molecular formula C33H38O16 and a molecular weight of 690.65 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID132502910
Molecular FormulaC33H38O16
Molecular Weight690.65 g/mol
Exact Mass690.22
IUPAC Name[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4OC(C)=O)c(OC)cc3o2)cc1
InChIInChI=1S/C33H38O16/c1-13-29(45-14(2)35)28(41)32(46-15(3)36)33(44-13)49-31-27(40)25(38)22(12-34)48-30(31)24-20(43-5)11-21-23(26(24)39)18(37)10-19(47-21)16-6-8-17(42-4)9-7-16/h6-11,13,22,25,27-34,38-41H,12H2,1-5H3/t13-,22+,25+,27-,28+,29-,30-,31+,32+,33-/m0/s1
InChIKeyJLDYEPRAQVZXDY-DBFZNVSRSA-N
XLogP0.69
TPSA230.11 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 163044628
[2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 85270271
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
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043507
6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 162910204
6-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 162861086
6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162846239
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
[(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 162895134
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
6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162967847
[4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 74977476

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate (CID 132502910) is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate is COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4OC(C)=O)c(OC)cc3o2)cc1.
What is the InChIKey of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is JLDYEPRAQVZXDY-DBFZNVSRSA-N. The full InChI is InChI=1S/C33H38O16/c1-13-29(45-14(2)35)28(41)32(46-15(3)36)33(44-13)49-31-27(40)25(38)22(12-34)48-30(31)24-20(43-5)11-21-23(26(24)39)18(37)10-19(47-21)16-6-8-17(42-4)9-7-16/h6-11,13,22,25,27-34,38-41H,12H2,1-5H3/t13-,22+,25+,27-,28+,29-,30-,31+,32+,33-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 690.65 g/mol, XLogP of 0.69, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 132502910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).