(2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C42H72O35S — CID 90899788

About (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90899788) has the molecular formula C42H72O35S and a molecular weight of 1169.07 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 90899788
• Molecular Formula: C42H72O35S
• Molecular Weight: 1169.07 g/mol
• Exact Mass: 1168.36
• IUPAC Name: (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1O[C@H](O[C@@H]2C(CO)O[C@H](SCC3O[C@H](O[C@@H]4C(CO)O[C@@H](O)C(O)[C@H]4O)C(O)[C@@H](O)[C@@H]3O[C@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)C(O)[C@H]2O)C(O)C(O)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C42H72O35S/c43-1-8-15(49)17(51)25(59)37(67-8)74-32-11(4-46)69-39(27(61)20(32)54)76-34-13(6-48)72-42(30(64)23(34)57)78-7-14-35(22(56)29(63)41(71-14)73-31-10(3-45)66-36(65)24(58)19(31)53)77-40-28(62)21(55)33(12(5-47)70-40)75-38-26(60)18(52)16(50)9(2-44)68-38/h8-65H,1-7H2/t8?,9?,10?,11?,12?,13?,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-/m1/s1
• InChIKey: LZHQNNJQCIJKKA-RPVYBKJWSA-N
• XLogP: -15.56
• TPSA: 576.05 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.07
LogP ≤ 5	-15.56
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90899788) is (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@H](O[C@@H]2C(CO)O[C@H](SCC3O[C@H](O[C@@H]4C(CO)O[C@@H](O)C(O)[C@H]4O)C(O)[C@@H](O)[C@@H]3O[C@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)C(O)[C@H]2O)C(O)C(O)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LZHQNNJQCIJKKA-RPVYBKJWSA-N. The full InChI is InChI=1S/C42H72O35S/c43-1-8-15(49)17(51)25(59)37(67-8)74-32-11(4-46)69-39(27(61)20(32)54)76-34-13(6-48)72-42(30(64)23(34)57)78-7-14-35(22(56)29(63)41(71-14)73-31-10(3-45)66-36(65)24(58)19(31)53)77-40-28(62)21(55)33(12(5-47)70-40)75-38-26(60)18(52)16(50)9(2-44)68-38/h8-65H,1-7H2/t8?,9?,10?,11?,12?,13?,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-/m1/s1.

What are the key properties of (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1169.07 g/mol, XLogP of -15.56, 19 rotatable bonds, 23 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90899788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).