Lactose oleate

Catalog	DGS85256004
CAS	85256-00-4
IUPAC Name	[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
Molecular Weight	624.76
Molecular Formula	C30H56O14
InChI	InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)39-19-21-23(33)24(34)27(37)30(41-21)42-28-20(18-31)40-29(38)26(36)25(28)35/h9-10,20-21,23-31,33-38H,2-8,11-19H2,1H3/b10-9-/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1
InChI Key	SKSSFNRJEREPJL-FYQLSDDFSA-N
Purity	≥95%
Complexity	752
Exact Mass	606.36152715
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	7
Isomeric SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O
Monoisotopic Mass	606.36152715
Rotatable Bond Count	21
Topological Polar Surface Area	196 Ų
XLogP3-AA	2.8