(2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C59H60O36 — CID 101056941

About (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 101056941) has the molecular formula C59H60O36 and a molecular weight of 1345.09 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 101056941
• Molecular Formula: C59H60O36
• Molecular Weight: 1345.09 g/mol
• Exact Mass: 1344.29
• IUPAC Name: (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](Oc2cc3c(O)cc(=O)cc-3oc2-c2ccc(O)c(O)c2)O[C@H](COC(=O)CC(=O)O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(-c5ccc(O)cc5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,63,65-68,71-73,75-80H,14-17H2,1H3,(H,81,82)/t32-,33-,34-,38-,39-,40-,42+,43+,44+,45+,46-,47-,50+,52+,53-,54-,56+,57-,58-,59+/m1/s1
• InChIKey: QTTLCFSJYXCWCT-GPMOLRIUSA-N
• XLogP: -4.07
• TPSA: 574.14 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.09
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 101056941) is (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CC(=O)O[C@@H]1[C@@H](O)[C@H](Oc2cc3c(O)cc(=O)cc-3oc2-c2ccc(O)c(O)c2)O[C@H](COC(=O)CC(=O)O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(-c5ccc(O)cc5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is QTTLCFSJYXCWCT-GPMOLRIUSA-N. The full InChI is InChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,63,65-68,71-73,75-80H,14-17H2,1H3,(H,81,82)/t32-,33-,34-,38-,39-,40-,42+,43+,44+,45+,46-,47-,50+,52+,53-,54-,56+,57-,58-,59+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1345.09 g/mol, XLogP of -4.07, 19 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-5-[3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101056941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).