(3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol

C27H48O17 — CID 134864064

IUPAC(3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
SMILESCOC1O[C@@H](C)C(O[C@@H]2OC(C)[C@@H](C)[C@H](C)C2O)C(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@@H]1OC1O[C@H](CO)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H48O17/c1-8-9(2)14(30)24(38-10(8)3)42-21-11(4)39-27(37-5)23(44-26-20(36)18(34)16(32)13(7-29)41-26)22(21)43-25-19(35)17(33)15(31)12(6-28)40-25/h8-36H,6-7H2,1-5H3/t8-,9-,10?,11-,12?,13+,14?,15-,16?,17?,18+,19?,20+,21?,22?,23-,24-,25-,26?,27?/m0/s1
InChIKeyRWJIXKPUUJKREF-VXIQBJHDSA-N
MW644.66 g/mol
LogP-4.49
Rot. Bonds9

About (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol

(3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 134864064) has the molecular formula C27H48O17 and a molecular weight of 644.66 g/mol. Its IUPAC name is (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
PubChem CID134864064
Molecular FormulaC27H48O17
Molecular Weight644.66 g/mol
Exact Mass644.29
IUPAC Name(3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
SMILESCOC1O[C@@H](C)C(O[C@@H]2OC(C)[C@@H](C)[C@H](C)C2O)C(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@@H]1OC1O[C@H](CO)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H48O17/c1-8-9(2)14(30)24(38-10(8)3)42-21-11(4)39-27(37-5)23(44-26-20(36)18(34)16(32)13(7-29)41-26)22(21)43-25-19(35)17(33)15(31)12(6-28)40-25/h8-36H,6-7H2,1-5H3/t8-,9-,10?,11-,12?,13+,14?,15-,16?,17?,18+,19?,20+,21?,22?,23-,24-,25-,26?,27?/m0/s1
InChIKeyRWJIXKPUUJKREF-VXIQBJHDSA-N
XLogP-4.49
TPSA255.91 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 5-4.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol (CID 134864064) is (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol is COC1O[C@@H](C)C(O[C@@H]2OC(C)[C@@H](C)[C@H](C)C2O)C(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@@H]1OC1O[C@H](CO)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol?
The InChIKey is RWJIXKPUUJKREF-VXIQBJHDSA-N. The full InChI is InChI=1S/C27H48O17/c1-8-9(2)14(30)24(38-10(8)3)42-21-11(4)39-27(37-5)23(44-26-20(36)18(34)16(32)13(7-29)41-26)22(21)43-25-19(35)17(33)15(31)12(6-28)40-25/h8-36H,6-7H2,1-5H3/t8-,9-,10?,11-,12?,13+,14?,15-,16?,17?,18+,19?,20+,21?,22?,23-,24-,25-,26?,27?/m0/s1.
What are the key properties of (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol?
(3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 644.66 g/mol, XLogP of -4.49, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-(hydroxymethyl)-6-[(3S,6S)-5-[(2S,4S,5S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-2-methoxy-6-methyl-3-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 134864064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).