Lactonic (di-acetylated) Sophorolipids

Catalog	DGS148409205
CAS	148409-20-5
Synonyms	17-L-[(2'-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-cis-9-octadecenoic acid 1',4'-lactone 6',6"-diacetate
IUPAC Name	[(1S,3R,4S,5S,6R,8R,10S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate
Molecular Weight	688.8
Molecular Formula	C34H56O14
InChI	InChI=1S/C34H56O14/c1-21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)47-31-25(20-43-23(3)36)46-33(30(41)29(31)40)48-32-28(39)27(38)24(19-42-22(2)35)45-34(32)44-21/h4-5,21,24-25,27-34,38-41H,6-20H2,1-3H3/b5-4-/t21-,24+,25+,27+,28-,29+,30+,31+,32+,33-,34+/m0/s1
InChI Key	OGTXYHUVJIPSDT-GNUCGHNBSA-N
Boiling Point	843.8±65.0 °C (Predicted)
Purity	≥85%
Density	1.152±0.06 g/cm³ (Predicted)
Appearance	White to light yellow to beige powder to crystalline powder or solid
Complexity	1010
Exact Mass	688.36700646
Formal Charge	0
Heavy Atom Count	48
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	4
Isomeric SMILES	C[C@H]1CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O1)COC(=O)C)O)O)COC(=O)C
MDL Number	MFCD23704782
Monoisotopic Mass	688.36700646
pH	4.0-6.0 (1mg/mL in H2O)
pKa	12.55±0.70 (Predicted)
Rotatable Bond Count	6
Topological Polar Surface Area	197 Ų
XLogP3-AA	3.4