AG00DCD4

55750-84-0 | 1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose

AG00DCD4

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CAS Number	55750-84-0
Catalog Number	AG00DCD4(AGN-PC-0SJJ05)
Chemical Name	1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose
IUPAC Name	1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
InChI	InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1
InChI Key	CZSBHMFVVLYIQQ-DRVLGOCHSA-N
MDL Number	MFCD11111454
Molecular Formula	C38H54O19
Molecular Weight	814.8240
SMILES	O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O
UNII	ZF2MOD2N6Y
Synonyms	Crocin II, 55750-84-0, UNII-ZF2MOD2N6Y, crocetin gentiobiosylglucosyl ester, tricrocin, beta-D-gentiobiosyl beta-D-glucosyl crocetin, ZF2MOD2N6Y, CHEBI:62771, Crocin 2, trans-crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester, trans-crocetin (beta-D-glucosyl)-(beta-D-gentibiosyl) ester, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate, 1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose, 1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose, Crocin-2, 13-cis-Crocin 2, CHEMBL2311863, SCHEMBL15726728, All-trans-crocetin beta-D-gentiobiosyl-beta-D-glucosyl ester, trans-Crocetin (beta-D-glucosyl)-(beta-D-gentiobiosyl) ester, C38H54O19, AKOS030530137, ZINC238808847, ZINC252441625, beta-D-Glucopyranose, 6-o-beta-D-glucopyranosyl-, 1-((2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate), X1113, C17513, Q-100643, UNII-F32BA2H92Z component CZSBHMFVVLYIQQ-DRVLGOCHSA-N, trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester, CrocinII, ACN-047096, CID9940690, CID 9940690,

Complexity	1550
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	15
Defined Bond Stereocenter Count	7
Exact Mass	814.326g/mol
Formal Charge	0
Heavy Atom Count	57
Hydrogen Bond Acceptor Count	19
Hydrogen Bond Donor Count	11
Isotope Atom Count	0
Molecular Weight	814.831g/mol
Monoisotopic Mass	814.326g/mol
Rotatable Bond Count	17
Topological Polar Surface Area	312A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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