(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C40H54O26 — CID 163175784

About (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163175784) has the molecular formula C40H54O26 and a molecular weight of 950.85 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163175784
• Molecular Formula: C40H54O26
• Molecular Weight: 950.85 g/mol
• Exact Mass: 950.29
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: COc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)C(O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
• InChI: InChI=1S/C40H54O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-56H,8-10H2,1-2H3/t11-,20-,21+,22-,23+,25-,26-,27-,28?,29+,30+,31-,32-,33-,34-,35?,36+,37-,38-,39+,40-/m1/s1
• InChIKey: XEHFPYWHSNAEHR-GDDLFTRASA-N
• XLogP: -6.04
• TPSA: 415.98 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.85
LogP ≤ 5	-6.04
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163175784) is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is COc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)C(O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is XEHFPYWHSNAEHR-GDDLFTRASA-N. The full InChI is InChI=1S/C40H54O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-56H,8-10H2,1-2H3/t11-,20-,21+,22-,23+,25-,26-,27-,28?,29+,30+,31-,32-,33-,34-,35?,36+,37-,38-,39+,40-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 950.85 g/mol, XLogP of -6.04, 13 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163175784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).