(2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol

C39H66O33 — CID 134159500

IUPAC(2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]O[C@H]1C([C@]2(O)[C@@](O)(C3OC[C@@H](O)[C@H](O)[C@H]3O[2H])[C@](CO)(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[2H])OC(OC3OC[C@@H](O)[C@H](O)[C@H]3O[2H])(C3([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(O)C2OC[C@@H](O)[C@H](O)[C@H]2O[2H])O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H66O33/c40-1-11-17(50)20(53)25(58)29(68-11)35(7-43)36(62,30-23(56)14(47)8(44)4-65-30)37(63,32-26(59)21(54)18(51)12(2-41)69-32)38(64,31-24(57)15(48)9(45)5-66-31)39(72-35,71-34-28(61)16(49)10(46)6-67-34)33-27(60)22(55)19(52)13(3-42)70-33/h8-34,40-64H,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?/m1/s1/i33D,56D,57D,58D,59D,61D
InChIKeyIIHFMQUZMALLRV-WZAXGGHJSA-N
MW1068.96 g/mol
LogP-17.42
Rot. Bonds16

About (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134159500) has the molecular formula C39H66O33 and a molecular weight of 1068.96 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134159500
Molecular FormulaC39H66O33
Molecular Weight1068.96 g/mol
Exact Mass1068.39
IUPAC Name(2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]O[C@H]1C([C@]2(O)[C@@](O)(C3OC[C@@H](O)[C@H](O)[C@H]3O[2H])[C@](CO)(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[2H])OC(OC3OC[C@@H](O)[C@H](O)[C@H]3O[2H])(C3([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(O)C2OC[C@@H](O)[C@H](O)[C@H]2O[2H])O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H66O33/c40-1-11-17(50)20(53)25(58)29(68-11)35(7-43)36(62,30-23(56)14(47)8(44)4-65-30)37(63,32-26(59)21(54)18(51)12(2-41)69-32)38(64,31-24(57)15(48)9(45)5-66-31)39(72-35,71-34-28(61)16(49)10(46)6-67-34)33-27(60)22(55)19(52)13(3-42)70-33/h8-34,40-64H,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?/m1/s1/i33D,56D,57D,58D,59D,61D
InChIKeyIIHFMQUZMALLRV-WZAXGGHJSA-N
XLogP-17.42
TPSA579.59 Ų
H-Bond Donors25
H-Bond Acceptors33
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.96
LogP ≤ 5-17.42
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1033

Analyze (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol (CID 134159500) is (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol is [2H]O[C@H]1C([C@]2(O)[C@@](O)(C3OC[C@@H](O)[C@H](O)[C@H]3O[2H])[C@](CO)(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[2H])OC(OC3OC[C@@H](O)[C@H](O)[C@H]3O[2H])(C3([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(O)C2OC[C@@H](O)[C@H](O)[C@H]2O[2H])O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IIHFMQUZMALLRV-WZAXGGHJSA-N. The full InChI is InChI=1S/C39H66O33/c40-1-11-17(50)20(53)25(58)29(68-11)35(7-43)36(62,30-23(56)14(47)8(44)4-65-30)37(63,32-26(59)21(54)18(51)12(2-41)69-32)38(64,31-24(57)15(48)9(45)5-66-31)39(72-35,71-34-28(61)16(49)10(46)6-67-34)33-27(60)22(55)19(52)13(3-42)70-33/h8-34,40-64H,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?/m1/s1/i33D,56D,57D,58D,59D,61D.
What are the key properties of (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1068.96 g/mol, XLogP of -17.42, 16 rotatable bonds, 25 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,4-bis[(3R,4S,5S,6R)-3-deuteriooxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-bis[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]-6-[(3R,4S,5R)-3-deuteriooxy-4,5-dihydroxyoxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134159500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).