3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

C41H42O23 — CID 163125932

IUPAC3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]2O)C(c2cc(O)c(O)c(O)c2)O3)O[C@H]1COC(=O)CC(=O)O
InChIInChI=1S/C41H42O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-41,43-46,51-56H,13-15H2,1H3,(H,47,48)/b7-4+/t27-,28+,33+,34-,35-,36-,37-,38?,39+,40-,41-/m1/s1
InChIKeyDHDMAQVHNCSDPF-DWKYTNLQSA-N
MW902.76 g/mol
LogP-0.45
Rot. Bonds14

About 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163125932) has the molecular formula C41H42O23 and a molecular weight of 902.76 g/mol. Its IUPAC name is 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID163125932
Molecular FormulaC41H42O23
Molecular Weight902.76 g/mol
Exact Mass902.21
IUPAC Name3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]2O)C(c2cc(O)c(O)c(O)c2)O3)O[C@H]1COC(=O)CC(=O)O
InChIInChI=1S/C41H42O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-41,43-46,51-56H,13-15H2,1H3,(H,47,48)/b7-4+/t27-,28+,33+,34-,35-,36-,37-,38?,39+,40-,41-/m1/s1
InChIKeyDHDMAQVHNCSDPF-DWKYTNLQSA-N
XLogP-0.45
TPSA364.65 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.76
LogP ≤ 5-0.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 163132500
3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 163134751
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 163191981
[(2R,3S,4S,5R,6S)-6-[[2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163169021
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163171457
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163171455
[(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163172785
[(2R,3S,4S,5S,6S)-6-[5-[5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163134433
[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163130341
3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 163172279
[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163127368
3-oxo-3-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 163132509

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163125932) is 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]2O)C(c2cc(O)c(O)c(O)c2)O3)O[C@H]1COC(=O)CC(=O)O.
What is the InChIKey of 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is DHDMAQVHNCSDPF-DWKYTNLQSA-N. The full InChI is InChI=1S/C41H42O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-41,43-46,51-56H,13-15H2,1H3,(H,47,48)/b7-4+/t27-,28+,33+,34-,35-,36-,37-,38?,39+,40-,41-/m1/s1.
What are the key properties of 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?
3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 902.76 g/mol, XLogP of -0.45, 14 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163125932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).