5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one

C33H40O20 — CID 102194939

About 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one

5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one (PubChem CID 102194939) has the molecular formula C33H40O20 and a molecular weight of 756.66 g/mol. Its IUPAC name is 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 102194939
• Molecular Formula: C33H40O20
• Molecular Weight: 756.66 g/mol
• Exact Mass: 756.21
• IUPAC Name: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one
• SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](C(O)[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
• InChI: InChI=1S/C33H40O20/c34-7-16-20(38)23(41)27(45)32(52-16)49-9-17-21(39)22(40)25(43)30(51-17)29(47)31-26(44)24(42)28(46)33(53-31)50-12-5-14(36)18-15(6-12)48-8-13(19(18)37)10-1-3-11(35)4-2-10/h1-6,8,16-17,20-36,38-47H,7,9H2/t16-,17-,20-,21-,22+,23+,24+,25-,26+,27-,28-,29?,30-,31+,32-,33-/m1/s1
• InChIKey: IPVNFZFTCGXQQQ-YGRCKGSHSA-N
• XLogP: -4.91
• TPSA: 339.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.66
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one (CID 102194939) is 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one is O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](C(O)[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12.

What is the InChIKey of 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is IPVNFZFTCGXQQQ-YGRCKGSHSA-N. The full InChI is InChI=1S/C33H40O20/c34-7-16-20(38)23(41)27(45)32(52-16)49-9-17-21(39)22(40)25(43)30(51-17)29(47)31-26(44)24(42)28(46)33(53-31)50-12-5-14(36)18-15(6-12)48-8-13(19(18)37)10-1-3-11(35)4-2-10/h1-6,8,16-17,20-36,38-47H,7,9H2/t16-,17-,20-,21-,22+,23+,24+,25-,26+,27-,28-,29?,30-,31+,32-,33-/m1/s1.

What are the key properties of 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one?

5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 756.66 g/mol, XLogP of -4.91, 9 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 102194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).