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9,12,15-Octadecatrienoic acid, 17-[(2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-, intramol. 1,4a(2)a(2)-ester, (17S)-

HCID 165367278
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Basic information

CAS
1185308-37-5
Standard SMILES
C[C@H]1C=CCC=CCC=CCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO
InChIKey
LAOXODQVKTWBPE-ZIZVHZMXSA-N
Molecular formula
C30H48O12
Average molar mass
600.7 g/mol
Monoisotopic mass
600.31457696

Names & identifiers

Preferred name
9,12,15-Octadecatrienoic acid, 17-[(2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-, intramol. 1,4a(2)a(2)-ester, (17S)-
IUPAC
(1S,3R,4S,5S,6R,8R,10S,28S,29R,31R,32R)-4,5,31,32-tetrahydroxy-6,29-bis(hydroxymethyl)-10-methyl-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriaconta-11,14,17-trien-26-one

Names & synonyms

DTXSID7011070221185308-37-59,12,15-Octadecatrienoic acid, 17-[(2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-, intramol. 1,4a(2)a(2)-ester, (17S)-

Database identifiers

CAS
1185308-37-5
PubChem CID
165367278
DTXSID
DTXSID701107022

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
185 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
12
Rotatable bonds
2
Heavy atoms
42
Formal charge
0
Complexity
878

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