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

C42H46O22 — CID 163052304

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

[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163052304) has the molecular formula C42H46O22 and a molecular weight of 902.81 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163052304
• Molecular Formula: C42H46O22
• Molecular Weight: 902.81 g/mol
• Exact Mass: 902.25
• IUPAC Name: [(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)cc(O)c4c3=O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1
• InChI: InChI=1S/C42H46O22/c1-16-37(63-26(47)11-4-17-2-7-19(44)8-3-17)33(53)36(56)40(58-16)57-15-25-29(49)32(52)35(55)42(62-25)64-39-30(50)27-22(46)12-21(59-41-34(54)31(51)28(48)24(14-43)61-41)13-23(27)60-38(39)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-29,31-37,40-46,48-49,51-56H,14-15H2,1H3/t16-,24-,25-,28-,29-,31-,32-,33+,34-,35-,36+,37-,40+,41-,42-/m0/s1
• InChIKey: KAKMWILMGCTMBC-OHEWSKHBSA-N
• XLogP: -1.95
• TPSA: 354.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.81
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 163052304) is [(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)cc(O)c4c3=O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1.

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

The InChIKey is KAKMWILMGCTMBC-OHEWSKHBSA-N. The full InChI is InChI=1S/C42H46O22/c1-16-37(63-26(47)11-4-17-2-7-19(44)8-3-17)33(53)36(56)40(58-16)57-15-25-29(49)32(52)35(55)42(62-25)64-39-30(50)27-22(46)12-21(59-41-34(54)31(51)28(48)24(14-43)61-41)13-23(27)60-38(39)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-29,31-37,40-46,48-49,51-56H,14-15H2,1H3/t16-,24-,25-,28-,29-,31-,32-,33+,34-,35-,36+,37-,40+,41-,42-/m0/s1.

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

[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 902.81 g/mol, XLogP of -1.95, 12 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).