(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C38H52O21 — CID 10795623

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10795623) has the molecular formula C38H52O21 and a molecular weight of 844.81 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 10795623
• Molecular Formula: C38H52O21
• Molecular Weight: 844.81 g/mol
• Exact Mass: 844.30
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc([C@@H]2Oc3c(ccc(/C=C/CO)c3OC)[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H52O21/c1-51-20-10-16(31-18(11-40)17-7-5-15(4-3-9-39)32(52-2)33(17)57-31)6-8-19(20)53-38-35(59-37-30(50)28(48)25(45)22(13-42)55-37)34(26(46)23(14-43)56-38)58-36-29(49)27(47)24(44)21(12-41)54-36/h3-8,10,18,21-31,34-50H,9,11-14H2,1-2H3/b4-3+/t18-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,35-,36+,37+,38-/m1/s1
• InChIKey: YRRAXGDIDHAFRE-RSKOKQHSSA-N
• XLogP: -4.25
• TPSA: 325.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.81
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10795623) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@@H]2Oc3c(ccc(/C=C/CO)c3OC)[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YRRAXGDIDHAFRE-RSKOKQHSSA-N. The full InChI is InChI=1S/C38H52O21/c1-51-20-10-16(31-18(11-40)17-7-5-15(4-3-9-39)32(52-2)33(17)57-31)6-8-19(20)53-38-35(59-37-30(50)28(48)25(45)22(13-42)55-37)34(26(46)23(14-43)56-38)58-36-29(49)27(47)24(44)21(12-41)54-36/h3-8,10,18,21-31,34-50H,9,11-14H2,1-2H3/b4-3+/t18-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,35-,36+,37+,38-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 844.81 g/mol, XLogP of -4.25, 15 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10795623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).