[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C66H68O33 — CID 102376944

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 102376944) has the molecular formula C66H68O33 and a molecular weight of 1389.24 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 102376944
• Molecular Formula: C66H68O33
• Molecular Weight: 1389.24 g/mol
• Exact Mass: 1388.36
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3oc(-c4cc(O[C@@H]5O[C@H](COC(=O)C=Cc6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O[C@@H]5O[C@H](COC(=O)C=Cc6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(=O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-70,75-87H,24-27H2/t42-,43-,44-,45-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,63-,64-,65-,66-/m1/s1
• InChIKey: ACDFZTTZFFZFFC-CSCCHIKFSA-N
• XLogP: -2.26
• TPSA: 526.86 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.24
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 102376944) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3oc(-c4cc(O[C@@H]5O[C@H](COC(=O)C=Cc6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O[C@@H]5O[C@H](COC(=O)C=Cc6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(=O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is ACDFZTTZFFZFFC-CSCCHIKFSA-N. The full InChI is InChI=1S/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-70,75-87H,24-27H2/t42-,43-,44-,45-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,63-,64-,65-,66-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1389.24 g/mol, XLogP of -2.26, 22 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 102376944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).