3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C71H76O38 — CID 163001250

About 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163001250) has the molecular formula C71H76O38 and a molecular weight of 1537.35 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163001250
• Molecular Formula: C71H76O38
• Molecular Weight: 1537.35 g/mol
• Exact Mass: 1536.40
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O[C@@H]5O[C@H](COC(=O)C=Cc6ccc(O[C@@H]7O[C@H](COC(=O)C=Cc8ccc(O)c(O)c8)[C@@H](O)[C@H](O)[C@H]7O)c(OC)c6)[C@@H](O)[C@H](O)C5O)c3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C4)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C71H76O38/c1-95-42-18-30(4-11-36(42)73)7-15-52(80)97-25-46-55(83)59(87)63(91)68(106-46)101-33-21-38(75)34-23-45(105-71-66(94)62(90)58(86)49(109-71)28-100-54(82)24-50(77)78)67(102-41(34)22-33)32-9-12-37(74)43(20-32)104-70-65(93)61(89)57(85)48(108-70)27-99-53(81)16-8-31-5-13-40(44(19-31)96-2)103-69-64(92)60(88)56(84)47(107-69)26-98-51(79)14-6-29-3-10-35(72)39(76)17-29/h3-22,46-49,55-66,68-76,83-94H,23-28H2,1-2H3,(H,77,78)/t46-,47-,48-,49-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65?,66-,68-,69-,70-,71-/m1/s1
• InChIKey: CSVIVIUHJWZXKF-YJCJUCIQSA-N
• XLogP: -2.29
• TPSA: 587.94 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.35
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	37

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-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163001250) is 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O[C@@H]5O[C@H](COC(=O)C=Cc6ccc(O[C@@H]7O[C@H](COC(=O)C=Cc8ccc(O)c(O)c8)[C@@H](O)[C@H](O)[C@H]7O)c(OC)c6)[C@@H](O)[C@H](O)C5O)c3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C4)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is CSVIVIUHJWZXKF-YJCJUCIQSA-N. The full InChI is InChI=1S/C71H76O38/c1-95-42-18-30(4-11-36(42)73)7-15-52(80)97-25-46-55(83)59(87)63(91)68(106-46)101-33-21-38(75)34-23-45(105-71-66(94)62(90)58(86)49(109-71)28-100-54(82)24-50(77)78)67(102-41(34)22-33)32-9-12-37(74)43(20-32)104-70-65(93)61(89)57(85)48(108-70)27-99-53(81)16-8-31-5-13-40(44(19-31)96-2)103-69-64(92)60(88)56(84)47(107-69)26-98-51(79)14-6-29-3-10-35(72)39(76)17-29/h3-22,46-49,55-66,68-76,83-94H,23-28H2,1-2H3,(H,77,78)/t46-,47-,48-,49-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65?,66-,68-,69-,70-,71-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1537.35 g/mol, XLogP of -2.29, 27 rotatable bonds, 18 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6R)-6-[3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163001250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).