[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate

C48H48O18 — CID 52951314

IUPAC[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@H](C)O[C@@H](Oc2c(-c3ccc(OCc4ccccc4)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C48H48O18/c1-25-40(65-47-45(57-23-31-14-10-7-11-15-31)42(61-27(3)50)37(24-58-47)60-26(2)49)44(62-28(4)51)46(63-29(5)52)48(59-25)66-43-39(55)38-35(54)20-33(53)21-36(38)64-41(43)32-16-18-34(19-17-32)56-22-30-12-8-6-9-13-30/h6-21,25,37,40,42,44-48,53-54H,22-24H2,1-5H3/t25-,37-,40-,42-,44+,45+,46+,47+,48-/m0/s1
InChIKeyGJSUTEVSXIOZOZ-LOAXZVKTSA-N
MW912.89 g/mol
LogP5.63
Rot. Bonds15

About [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate

[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 52951314) has the molecular formula C48H48O18 and a molecular weight of 912.89 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate
PubChem CID52951314
Molecular FormulaC48H48O18
Molecular Weight912.89 g/mol
Exact Mass912.28
IUPAC Name[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@H](C)O[C@@H](Oc2c(-c3ccc(OCc4ccccc4)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C48H48O18/c1-25-40(65-47-45(57-23-31-14-10-7-11-15-31)42(61-27(3)50)37(24-58-47)60-26(2)49)44(62-28(4)51)46(63-29(5)52)48(59-25)66-43-39(55)38-35(54)20-33(53)21-36(38)64-41(43)32-16-18-34(19-17-32)56-22-30-12-8-6-9-13-30/h6-21,25,37,40,42,44-48,53-54H,22-24H2,1-5H3/t25-,37-,40-,42-,44+,45+,46+,47+,48-/m0/s1
InChIKeyGJSUTEVSXIOZOZ-LOAXZVKTSA-N
XLogP5.63
TPSA231.25 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.89
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate
CID 89313034
[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate
CID 11989249
[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 166148892
[(3S,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 134842678
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 71663775
[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate
CID 75600222
[6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 163002994
[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 102048868
[4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 162966683
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
CID 11571404
[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11503547
[(2S,3R,4R,5R)-5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-propyloxan-3-yl] acetate
CID 66968803

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate (CID 52951314) is [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@H](C)O[C@@H](Oc2c(-c3ccc(OCc4ccccc4)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is GJSUTEVSXIOZOZ-LOAXZVKTSA-N. The full InChI is InChI=1S/C48H48O18/c1-25-40(65-47-45(57-23-31-14-10-7-11-15-31)42(61-27(3)50)37(24-58-47)60-26(2)49)44(62-28(4)51)46(63-29(5)52)48(59-25)66-43-39(55)38-35(54)20-33(53)21-36(38)64-41(43)32-16-18-34(19-17-32)56-22-30-12-8-6-9-13-30/h6-21,25,37,40,42,44-48,53-54H,22-24H2,1-5H3/t25-,37-,40-,42-,44+,45+,46+,47+,48-/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate?
[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 912.89 g/mol, XLogP of 5.63, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 52951314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).