(3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C33H38O21 — CID 163105209

About (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

(3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 163105209) has the molecular formula C33H38O21 and a molecular weight of 770.65 g/mol. Its IUPAC name is (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 163105209
• Molecular Formula: C33H38O21
• Molecular Weight: 770.65 g/mol
• Exact Mass: 770.19
• IUPAC Name: (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: C[C@](O)(CC(=O)O)CC(=O)OC[C@@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H38O21/c1-33(48,7-21(38)39)8-22(40)49-10-20-26(43)28(45)30(47)32(54-20)52-18-3-11(2-15(37)24(18)41)16-6-14(36)23-13(35)4-12(5-17(23)51-16)50-31-29(46)27(44)25(42)19(9-34)53-31/h2-6,19-20,25-32,34-35,37,41-48H,7-10H2,1H3,(H,38,39)/t19-,20+,25-,26-,27+,28+,29-,30-,31-,32-,33+/m1/s1
• InChIKey: NIQXVLDEQKFYMK-WYQSAKECSA-N
• XLogP: -2.90
• TPSA: 353.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.65
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 163105209) is (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is C[C@](O)(CC(=O)O)CC(=O)OC[C@@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is NIQXVLDEQKFYMK-WYQSAKECSA-N. The full InChI is InChI=1S/C33H38O21/c1-33(48,7-21(38)39)8-22(40)49-10-20-26(43)28(45)30(47)32(54-20)52-18-3-11(2-15(37)24(18)41)16-6-14(36)23-13(35)4-12(5-17(23)51-16)50-31-29(46)27(44)25(42)19(9-34)53-31/h2-6,19-20,25-32,34-35,37,41-48H,7-10H2,1H3,(H,38,39)/t19-,20+,25-,26-,27+,28+,29-,30-,31-,32-,33+/m1/s1.

What are the key properties of (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

(3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 770.65 g/mol, XLogP of -2.90, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 163105209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).