[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate

C43H48O25 — CID 163004993

IUPAC[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)C(O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(O)c1O
InChIInChI=1S/C43H48O25/c1-60-22-9-15(8-20(49)28(22)51)2-7-26(50)66-39-34(57)30(53)24(13-45)64-42(39)68-40-35(58)31(54)25(14-46)65-43(40)67-38-32(55)27-19(48)10-18(61-41-36(59)33(56)29(52)23(12-44)63-41)11-21(27)62-37(38)16-3-5-17(47)6-4-16/h2-11,23-25,29-31,33-36,39-49,51-54,56-59H,12-14H2,1H3/t23-,24-,25-,29-,30-,31-,33?,34+,35+,36-,39-,40-,41-,42+,43+/m1/s1
InChIKeyYTDGQVHPSYULRP-WYVLYSLZSA-N
MW964.83 g/mol
LogP-3.26
Rot. Bonds14

About [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate

[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 163004993) has the molecular formula C43H48O25 and a molecular weight of 964.83 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
PubChem CID163004993
Molecular FormulaC43H48O25
Molecular Weight964.83 g/mol
Exact Mass964.25
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)C(O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(O)c1O
InChIInChI=1S/C43H48O25/c1-60-22-9-15(8-20(49)28(22)51)2-7-26(50)66-39-34(57)30(53)24(13-45)64-42(39)68-40-35(58)31(54)25(14-46)65-43(40)67-38-32(55)27-19(48)10-18(61-41-36(59)33(56)29(52)23(12-44)63-41)11-21(27)62-37(38)16-3-5-17(47)6-4-16/h2-11,23-25,29-31,33-36,39-49,51-54,56-59H,12-14H2,1H3/t23-,24-,25-,29-,30-,31-,33?,34+,35+,36-,39-,40-,41-,42+,43+/m1/s1
InChIKeyYTDGQVHPSYULRP-WYVLYSLZSA-N
XLogP-3.26
TPSA404.34 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.83
LogP ≤ 5-3.26
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[6-[3-[3-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 163056032
[2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 74978047
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162982489
[2-[2-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131751307
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162965960
[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 131753148
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 125416382
[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 74978184
[6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 74978000
[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162935395
3-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162968480
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 12960459

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate (CID 163004993) is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)C(O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(O)c1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is YTDGQVHPSYULRP-WYVLYSLZSA-N. The full InChI is InChI=1S/C43H48O25/c1-60-22-9-15(8-20(49)28(22)51)2-7-26(50)66-39-34(57)30(53)24(13-45)64-42(39)68-40-35(58)31(54)25(14-46)65-43(40)67-38-32(55)27-19(48)10-18(61-41-36(59)33(56)29(52)23(12-44)63-41)11-21(27)62-37(38)16-3-5-17(47)6-4-16/h2-11,23-25,29-31,33-36,39-49,51-54,56-59H,12-14H2,1H3/t23-,24-,25-,29-,30-,31-,33?,34+,35+,36-,39-,40-,41-,42+,43+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate?
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 964.83 g/mol, XLogP of -3.26, 14 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163004993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).