[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

C37H46O21 — CID 102406384

About [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate (PubChem CID 102406384) has the molecular formula C37H46O21 and a molecular weight of 826.75 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 102406384
• Molecular Formula: C37H46O21
• Molecular Weight: 826.75 g/mol
• Exact Mass: 826.25
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[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)O[C@H]2C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H46O21/c1-12(2)34(50)51-11-20-23(42)26(45)29(48)37(56-20)57-31-13(3)52-35(30(49)27(31)46)58-33-24(43)21-17(40)8-16(53-36-28(47)25(44)22(41)19(10-38)55-36)9-18(21)54-32(33)14-4-6-15(39)7-5-14/h4-9,12-13,19-20,22-23,25-31,35-42,44-49H,10-11H2,1-3H3/t13-,19+,20+,22+,23+,25-,26-,27-,28+,29+,30+,31-,35-,36+,37-/m0/s1
• InChIKey: QUSSIWTUDNZHMF-QWQHVXBRSA-N
• XLogP: -2.71
• TPSA: 334.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.75
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate (CID 102406384) is [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[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)O[C@H]2C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate?

The InChIKey is QUSSIWTUDNZHMF-QWQHVXBRSA-N. The full InChI is InChI=1S/C37H46O21/c1-12(2)34(50)51-11-20-23(42)26(45)29(48)37(56-20)57-31-13(3)52-35(30(49)27(31)46)58-33-24(43)21-17(40)8-16(53-36-28(47)25(44)22(41)19(10-38)55-36)9-18(21)54-32(33)14-4-6-15(39)7-5-14/h4-9,12-13,19-20,22-23,25-31,35-42,44-49H,10-11H2,1-3H3/t13-,19+,20+,22+,23+,25-,26-,27-,28+,29+,30+,31-,35-,36+,37-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate?

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate has a molecular weight of 826.75 g/mol, XLogP of -2.71, 11 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 102406384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).