[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

C38H46O21 — CID 163104958

About [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 163104958) has the molecular formula C38H46O21 and a molecular weight of 838.76 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 163104958
• Molecular Formula: C38H46O21
• Molecular Weight: 838.76 g/mol
• Exact Mass: 838.25
• IUPAC Name: [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]6O)[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O)cc3o2)cc1
• InChI: InChI=1S/C38H46O21/c1-14-34(54-16(3)40)30(46)32(48)36(53-14)52-13-24-27(43)29(45)31(47)37(57-24)59-35-28(44)25(12-51-15(2)39)58-38(33(35)49)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3/t14-,24+,25-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,37-,38+/m0/s1
• InChIKey: LUNOGRDZPAZLBH-VJZAAXLLSA-N
• XLogP: -1.83
• TPSA: 309.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.76
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 163104958) is [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]6O)[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O)cc3o2)cc1.

What is the InChIKey of [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is LUNOGRDZPAZLBH-VJZAAXLLSA-N. The full InChI is InChI=1S/C38H46O21/c1-14-34(54-16(3)40)30(46)32(48)36(53-14)52-13-24-27(43)29(45)31(47)37(57-24)59-35-28(44)25(12-51-15(2)39)58-38(33(35)49)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3/t14-,24+,25-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,37-,38+/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 838.76 g/mol, XLogP of -1.83, 12 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163104958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).