[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C57H72O32 — CID 162974477

About [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162974477) has the molecular formula C57H72O32 and a molecular weight of 1269.17 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162974477
• Molecular Formula: C57H72O32
• Molecular Weight: 1269.17 g/mol
• Exact Mass: 1268.40
• IUPAC Name: [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)O[C@@H]2[C@@H](CO)O[C@@](CO)(O[C@H]3O[C@H](COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[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]2OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)ccc1O
• InChI: InChI=1S/C57H72O32/c1-74-29-15-25(7-11-28(29)62)8-13-39(64)84-51-36(22-60)88-57(24-61,53(51)85-40(65)14-10-27-18-32(77-4)49(79-6)33(19-27)78-5)89-56-52(45(70)43(68)37(83-56)23-80-38(63)12-9-26-16-30(75-2)41(66)31(17-26)76-3)87-55-48(73)46(71)50(35(21-59)82-55)86-54-47(72)44(69)42(67)34(20-58)81-54/h7-19,34-37,42-48,50-56,58-62,66-73H,20-24H2,1-6H3/t34-,35-,36-,37-,42-,43-,44+,45+,46-,47-,48-,50-,51-,52-,53+,54+,55+,56-,57+/m1/s1
• InChIKey: ZYHPPHCJLFPTHX-OHFWIBBISA-N
• XLogP: -3.49
• TPSA: 461.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.17
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

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,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162974477) is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)O[C@@H]2[C@@H](CO)O[C@@](CO)(O[C@H]3O[C@H](COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[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]2OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)ccc1O.

What is the InChIKey of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is ZYHPPHCJLFPTHX-OHFWIBBISA-N. The full InChI is InChI=1S/C57H72O32/c1-74-29-15-25(7-11-28(29)62)8-13-39(64)84-51-36(22-60)88-57(24-61,53(51)85-40(65)14-10-27-18-32(77-4)49(79-6)33(19-27)78-5)89-56-52(45(70)43(68)37(83-56)23-80-38(63)12-9-26-16-30(75-2)41(66)31(17-26)76-3)87-55-48(73)46(71)50(35(21-59)82-55)86-54-47(72)44(69)42(67)34(20-58)81-54/h7-19,34-37,42-48,50-56,58-62,66-73H,20-24H2,1-6H3/t34-,35-,36-,37-,42-,43-,44+,45+,46-,47-,48-,50-,51-,52-,53+,54+,55+,56-,57+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 1269.17 g/mol, XLogP of -3.49, 26 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162974477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).