Pentaerythritol dibromide b-D-glucuronide

CAT: 0926-MP10465-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-MP10465-01Size:2 mg

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CAS Number

1138247-37-6

MDL Number

MFCD18643105

Smiles

C (C (CO[C@@H]1[C@@H] ([C@@H] ([C@H] (C (O1) C (=O) O) O) O) O) (CBr) CBr) O

Molecular Formula

C11H18Br2O8

Molecular Weight

438.06 g/mol

Controlled

Chemical Information

Pentaerythritol Dibromide beta-D-Glucuronide

CAS Number	1138247-37-6
PubChem CID	46782696
IUPAC Name	(3R,4R,5R,6S)-6-[2,2-bis(bromomethyl)-3-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C11H18Br2O8
Molecular Weight	438.06
XLogP	-0.9
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	21
Formal Charge	0
Complexity	351

SMILES

C(C(CO[C@@H]1[C@@H]([C@@H]([C@H](C(O1)C(=O)O)O)O)O)(CBr)CBr)O

InChI

InChI=1S/C11H18Br2O8/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,14-17H,1-4H2,(H,18,19)/t5-,6-,7-,8?,10+/m1/s1

InChIKey

JQFPAHSMEUXVKF-GBKANQOBSA-N

Chemical Structure

2D Structure

CAS: 1138247-37-6

CID: 46782696

Formula: C11H18Br2O8

MW: 438.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	438.06
XLogP3	-0.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	437.93479
Monoisotopic Mass	435.93684
Topological Polar Surface Area	137 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	351
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
294462-01	Pentaerythritol dibromide b-D-glucuronide
019232	Pentaerythritol Dibromide β-D-Glucuronide
MBS6110556-01	Pentaerythritol Dibromide beta-D-Glucuronide
019230	Pentaerythritol Dibromide
HY-W701008-01	Pentaerythritol dibromide-d8
TRC-P269972-1MG	Pentaerythritol-d8 Dibromide
AR-D06272-01	Pancuronium Bromide (Vecuronium Bromide EP Impurity B Dibromide)
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AR-T04773-01	Thiamazole thio-b-D-Glucuronide (Methimazole thio-b-D-Glucuronide)
E8606-50	Ethyl b-D-Glucuronide