AG0019JP

138777-25-0 | Dodecanamide, N-[3',6'-bis(β-D-galactopyranosyloxy)-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl]-

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CAS Number	138777-25-0
Catalog Number	AG0019JP(AGN-PC-0PNBTK)
Chemical Name	Dodecanamide, N-[3',6'-bis(β-D-galactopyranosyloxy)-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl]-
IUPAC Name	N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]dodecanamide
InChI	InChI=1S/C44H55NO16/c1-2-3-4-5-6-7-8-9-10-11-34(48)45-23-12-15-27-26(18-23)41(55)61-44(27)28-16-13-24(56-42-39(53)37(51)35(49)32(21-46)59-42)19-30(28)58-31-20-25(14-17-29(31)44)57-43-40(54)38(52)36(50)33(22-47)60-43/h12-20,32-33,35-40,42-43,46-47,49-54H,2-11,21-22H2,1H3,(H,45,48)/t32-,33-,35+,36+,37+,38+,39-,40-,42-,43-/m1/s1
InChI Key	SLIWIQKBDGZFQR-PIVCGYGYSA-N
MDL Number	MFCD00467524
Molecular Formula	C44H55NO16
Molecular Weight	853.9046
SMILES	CCCCCCCCCCCC(NC1=CC2=C(C3(C4=C(OC5=C3C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)=C5)C=C(O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O7)C=C4)OC2=O)C=C1)=O
Synonyms	138777-25-0, 5-Dodecanoylaminoflorescein di-b-D-galactopyranoside, N6-Ethenoadenine, C12FDG, SCHEMBL3108258, CTK8E7751, DTXSID70595372, C44H55NO16, ZINC150345895, RT-010297, W0468, W-201174, 5-Dodecanoylaminoflorescein di-beta-D-galactopyranoside, Dodecanamide, N-[3',6'-bis(beta-D-galactopyranosyloxy)-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl]-, N-[3',6'-Bis(beta-D-galactopyranosyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl]dodecanamide, N-[3',6'-Bis(beta-D-galactopyranosyloxy)-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl]dodecanamide,

Complexity	1360
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	853.352g/mol
Formal Charge	0
Heavy Atom Count	61
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	853.915g/mol
Monoisotopic Mass	853.352g/mol
Rotatable Bond Count	17
Topological Polar Surface Area	263A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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