(2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol

C47H82O31 — CID 121329701

About (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol

(2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 121329701) has the molecular formula C47H82O31 and a molecular weight of 1143.14 g/mol. Its IUPAC name is (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
• PubChem CID: 121329701
• Molecular Formula: C47H82O31
• Molecular Weight: 1143.14 g/mol
• Exact Mass: 1142.48
• IUPAC Name: (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
• SMILES: CC1C(O)[C@H](O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](C)C(C)C3O)[C@@H](C)C2O)[C@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)C(O)C2O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2C)[C@@H]1O
• InChI: InChI=1S/C47H82O31/c1-13-17(5)67-22(10-52)37(27(13)56)74-44-16(4)28(57)38(23(11-53)72-44)75-45-36(65)39(76-47-41(35(64)32(61)21(9-51)71-47)78-43-15(3)26(55)30(59)19(7-49)69-43)33(62)24(73-45)12-66-46-40(34(63)31(60)20(8-50)70-46)77-42-14(2)25(54)29(58)18(6-48)68-42/h13-65H,6-12H2,1-5H3/t13?,14?,15-,16-,17-,18-,19?,20?,21+,22?,23?,24?,25?,26?,27?,28?,29+,30+,31+,32+,33+,34?,35?,36+,37+,38+,39?,40+,41?,42-,43-,44-,45-,46-,47+/m0/s1
• InChIKey: RMSBAQFTNIWUDK-JHTREQHWSA-N
• XLogP: -10.11
• TPSA: 484.13 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.14
LogP ≤ 5	-10.11
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?

The IUPAC name of (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 121329701) is (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol.

What is the SMILES notation for (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?

The canonical SMILES for (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol is CC1C(O)[C@H](O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](C)C(C)C3O)[C@@H](C)C2O)[C@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)C(O)C2O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2C)[C@@H]1O.

What is the InChIKey of (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?

The InChIKey is RMSBAQFTNIWUDK-JHTREQHWSA-N. The full InChI is InChI=1S/C47H82O31/c1-13-17(5)67-22(10-52)37(27(13)56)74-44-16(4)28(57)38(23(11-53)72-44)75-45-36(65)39(76-47-41(35(64)32(61)21(9-51)71-47)78-43-15(3)26(55)30(59)19(7-49)69-43)33(62)24(73-45)12-66-46-40(34(63)31(60)20(8-50)70-46)77-42-14(2)25(54)29(58)18(6-48)68-42/h13-65H,6-12H2,1-5H3/t13?,14?,15-,16-,17-,18-,19?,20?,21+,22?,23?,24?,25?,26?,27?,28?,29+,30+,31+,32+,33+,34?,35?,36+,37+,38+,39?,40+,41?,42-,43-,44-,45-,46-,47+/m0/s1.

What are the key properties of (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?

(2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 1143.14 g/mol, XLogP of -10.11, 19 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 121329701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).