[(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

C60H74O34 — CID 162967419

About [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

[(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 162967419) has the molecular formula C60H74O34 and a molecular weight of 1339.22 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• PubChem CID: 162967419
• Molecular Formula: C60H74O34
• Molecular Weight: 1339.22 g/mol
• Exact Mass: 1338.41
• IUPAC Name: [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• SMILES: COc1cc(/C=C\C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](COC(C)=O)[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H]2COC(C)=O)ccc1O
• InChI: InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31(66)15-10-28)54(43(72)36(22-63)93-60)92-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-63,66-67,70-78H,20-25H2,1-3H3/b17-12+,18-13-/t34-,35-,36-,37-,38+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52-,53+,54-,56+,57+,58-,59+,60-/m0/s1
• InChIKey: VNQMKDAIXQEVQA-VIXAQZLISA-N
• XLogP: -4.97
• TPSA: 507.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.22
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

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 [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate (CID 162967419) is [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate is COc1cc(/C=C\C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](COC(C)=O)[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H]2COC(C)=O)ccc1O.

What is the InChIKey of [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate?

The InChIKey is VNQMKDAIXQEVQA-VIXAQZLISA-N. The full InChI is InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31(66)15-10-28)54(43(72)36(22-63)93-60)92-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-63,66-67,70-78H,20-25H2,1-3H3/b17-12+,18-13-/t34-,35-,36-,37-,38+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52-,53+,54-,56+,57+,58-,59+,60-/m0/s1.

What are the key properties of [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate?

[(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 1339.22 g/mol, XLogP of -4.97, 25 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 162967419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).