3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C61H68O34 — CID 163129142

About 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163129142) has the molecular formula C61H68O34 and a molecular weight of 1345.18 g/mol. Its IUPAC name is 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163129142
• Molecular Formula: C61H68O34
• Molecular Weight: 1345.18 g/mol
• Exact Mass: 1344.36
• IUPAC Name: 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3[C@@H](OC4=Cc5c(cc(O)cc5O[C@H]5O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)OC4c4ccc(O)c(O)c4)O[C@@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc4)[C@H](O)[C@@H]3O)OC[C@@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C61H68O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-66,72-81H,19-23H2,1-2H3,(H,67,68)/b11-5+,12-6+/t32-,38+,39+,40+,45-,47-,48-,49+,50+,51+,52+,53+,54-,55?,56+,57+,58-,59+,60-,61+/m1/s1
• InChIKey: FLVLCRDZGMDEAZ-FNGNHVENSA-N
• XLogP: -2.81
• TPSA: 521.18 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.18
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163129142) is 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3[C@@H](OC4=Cc5c(cc(O)cc5O[C@H]5O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)OC4c4ccc(O)c(O)c4)O[C@@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc4)[C@H](O)[C@@H]3O)OC[C@@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is FLVLCRDZGMDEAZ-FNGNHVENSA-N. The full InChI is InChI=1S/C61H68O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-66,72-81H,19-23H2,1-2H3,(H,67,68)/b11-5+,12-6+/t32-,38+,39+,40+,45-,47-,48-,49+,50+,51+,52+,53+,54-,55?,56+,57+,58-,59+,60-,61+/m1/s1.

What are the key properties of 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1345.18 g/mol, XLogP of -2.81, 23 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4S,5R,6R)-6-[[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163129142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).