(3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate

C24H44O20 — CID 142335549

IUPAC(3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate
SMILESC[C@@H]1OC(C2(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@]2(O)C2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.O
InChIInChI=1S/C24H42O19.H2O/c1-5-9(27)12(30)15(33)20(39-5)23(37)19(36)18(42-22-17(35)14(32)11(29)7(3-25)41-22)8(4-26)43-24(23,38)21-16(34)13(31)10(28)6(2)40-21;/h5-22,25-38H,3-4H2,1-2H3;1H2/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17+,18+,19-,20?,21?,22-,23-,24?;/m0./s1
InChIKeyXNBMMKGYMVJAMZ-BGSHTWPWSA-N
MW652.60 g/mol
LogP-9.74
Rot. Bonds6

About (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate

(3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate (PubChem CID 142335549) has the molecular formula C24H44O20 and a molecular weight of 652.60 g/mol. Its IUPAC name is (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate.

Molecular Properties

Compound Name(3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate
PubChem CID142335549
Molecular FormulaC24H44O20
Molecular Weight652.60 g/mol
Exact Mass652.24
IUPAC Name(3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate
SMILESC[C@@H]1OC(C2(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@]2(O)C2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.O
InChIInChI=1S/C24H42O19.H2O/c1-5-9(27)12(30)15(33)20(39-5)23(37)19(36)18(42-22-17(35)14(32)11(29)7(3-25)41-22)8(4-26)43-24(23,38)21-16(34)13(31)10(28)6(2)40-21;/h5-22,25-38H,3-4H2,1-2H3;1H2/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17+,18+,19-,20?,21?,22-,23-,24?;/m0./s1
InChIKeyXNBMMKGYMVJAMZ-BGSHTWPWSA-N
XLogP-9.74
TPSA360.87 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 5-9.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Analyze (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate with MolForge

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Related Compounds

(3S,4R,5S,6S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 91858235
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
(2S,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 99721432
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905361
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102486295
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173797
(3S,4S,5S,6R)-2-[(2R,3R,4S,5S)-3,5-dihydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 122421215
(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol;hydrate
CID 139060370
(2S,3S,4R)-2-[(3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58700676
(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 59107631
(3R,4R,5S,6S)-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 91854437
(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 100925617

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate?
The IUPAC name of (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate (CID 142335549) is (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate.
What is the SMILES notation for (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate?
The canonical SMILES for (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate is C[C@@H]1OC(C2(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@]2(O)C2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.O.
What is the InChIKey of (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate?
The InChIKey is XNBMMKGYMVJAMZ-BGSHTWPWSA-N. The full InChI is InChI=1S/C24H42O19.H2O/c1-5-9(27)12(30)15(33)20(39-5)23(37)19(36)18(42-22-17(35)14(32)11(29)7(3-25)41-22)8(4-26)43-24(23,38)21-16(34)13(31)10(28)6(2)40-21;/h5-22,25-38H,3-4H2,1-2H3;1H2/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17+,18+,19-,20?,21?,22-,23-,24?;/m0./s1.
What are the key properties of (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate?
(3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate has a molecular weight of 652.60 g/mol, XLogP of -9.74, 6 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate is sourced from PubChem (CID 142335549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).