AG00BE1M

218269-34-2 | CARBOXYMETHYL BETA-CYCLODEXTRIN

AG00BE1M

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CAS Number	218269-34-2
Catalog Number	AG00BE1M(AGN-PC-0WAMCL)
Chemical Name	CARBOXYMETHYL BETA-CYCLODEXTRIN
IUPAC Name	2-[[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,38,40,42-tetrakis(carboxymethoxy)-10,15-bis(carboxymethoxymethyl)-37,39,41,43,44,45,46,47,48,49-decahydroxy-20,25,30,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]acetic acid
InChI	InChI=1S/C56H84O49/c57-1-15-42-47(89-12-26(69)70)36(82)54(93-15)104-44-17(3-59)95-56(38(84)49(44)91-14-28(73)74)105-45-18(4-60)94-55(37(83)48(45)90-13-27(71)72)103-43-16(2-58)92-53(35(81)46(43)88-11-25(67)68)101-41-21(7-87-10-24(65)66)97-51(33(79)30(41)76)99-39-19(5-85-8-22(61)62)96-50(32(78)29(39)75)100-40-20(6-86-9-23(63)64)98-52(102-42)34(80)31(40)77/h15-21,29-60,75-84H,1-14H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t15-,16-,17-,18-,19-,20-,21-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChI Key	CUJVBAPGYBSBHJ-YWBSARSQSA-N
MDL Number	MFCD30534340
Molecular Formula	C56H84O49
Molecular Weight	1541.2368
SMILES	OC(CO[C@H]1[C@]2([C@@H](CO)O[C@@]([H])([C@@H]1O)O[C@]3([C@H](OCC(O)=O)[C@@H](O)[C@]([H])(O[C@@H]3CO)O[C@@]4([C@@H](COCC(O)=O)O[C@@]([H])([C@@H]([C@H]4O)O)O[C@@]5([C@@H](COCC(O)=O)O[C@@]([H])([C@@H]([C@H]5O)O)O[C@]([H])([C@H](O[C@]([H])(O[C@]6([C@@H]([C@H]([C@@]([H])(O[C@]7([C@@H]([C@H]([C@@]([H])(O2)O[C@@H]7CO)O)OCC(O)=O)[H])O[C@@H]6CO)O)OCC(O)=O)[H])[C@@H]8O)COCC(O)=O)[C@@H]8O)[H])[H])[H])[H])=O
Synonyms	carboxymethyl-beta-cyclodextrin, CM-beta-CD, O-(carboxymethyl)cyclomaltoheptaose, 218269-34-2, Carboxymethyl-beta-cyclodextrin, MFCD00285608, CARBOXYMETHYL BETA-CYCLODEXTRIN, PBCMRBOXYMETHYL BETA-CYCLODEXTRIN,

Complexity	2810
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	35
Defined Bond Stereocenter Count	0
Exact Mass	1540.408g/mol
Formal Charge	0
Heavy Atom Count	105
Hydrogen Bond Acceptor Count	49
Hydrogen Bond Donor Count	21
Isotope Atom Count	0
Molecular Weight	1541.239g/mol
Monoisotopic Mass	1540.408g/mol
Rotatable Bond Count	28
Topological Polar Surface Area	738A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-14.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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