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

C37H64O31 — CID 157421087

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

(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (PubChem CID 157421087) has the molecular formula C37H64O31 and a molecular weight of 1004.89 g/mol. Its IUPAC name is (4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

Molecular Properties

• Compound Name: (4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• PubChem CID: 157421087
• Molecular Formula: C37H64O31
• Molecular Weight: 1004.89 g/mol
• Exact Mass: 1004.34
• IUPAC Name: (4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• SMILES: COCC1O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(CO)O[C@H](OCC4O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)OC(O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@@H](O)[C@@H]4O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H64O31/c1-57-6-12-14(42)16(44)23(51)34(63-12)66-30-10(4-40)62-37(27(55)21(30)49)68-29-9(3-39)60-33(25(53)19(29)47)58-7-13-15(43)17(45)24(52)35(64-13)67-31-11(5-41)61-36(26(54)20(31)48)65-28-8(2-38)59-32(56)22(50)18(28)46/h8-56H,2-7H2,1H3/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-/m1/s1
• InChIKey: DKQWBJWJLBAZEI-VKNSZFOKSA-N
• XLogP: -13.45
• TPSA: 495.13 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.89
LogP ≤ 5	-13.45
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

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

The IUPAC name of (4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (CID 157421087) is (4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

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

The canonical SMILES for (4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is COCC1O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(CO)O[C@H](OCC4O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)OC(O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@@H](O)[C@@H]4O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.

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

The InChIKey is DKQWBJWJLBAZEI-VKNSZFOKSA-N. The full InChI is InChI=1S/C37H64O31/c1-57-6-12-14(42)16(44)23(51)34(63-12)66-30-10(4-40)62-37(27(55)21(30)49)68-29-9(3-39)60-33(25(53)19(29)47)58-7-13-15(43)17(45)24(52)35(64-13)67-31-11(5-41)61-36(26(54)20(31)48)65-28-8(2-38)59-32(56)22(50)18(28)46/h8-56H,2-7H2,1H3/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-/m1/s1.

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

(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol has a molecular weight of 1004.89 g/mol, XLogP of -13.45, 17 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is sourced from PubChem (CID 157421087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).