beta-Cyclodextrin Perbenzoate

CAT: 0572-TRC-C990330-5MGSize: 5 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-C990330-5MGSize:5 mg

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CAS Number

23666-43-5

Hazard Statement

No Data Available

Smiles

O=C(OCC1OC2OC3C(COC(=O)c4ccccc4)OC(OC5C(COC(=O)c6ccccc6)OC(OC7C(COC(=O)c8ccccc8)OC(OC9C(COC(=O)c%10ccccc%10)OC(OC%11C(COC(=O)c%12ccccc%12)OC(OC%13C(COC(=O)c%14ccccc%14)OC(OC1C(OC(=O)c%15ccccc%15)C2OC(=O)c%16ccccc%16)C(OC(=O)c%17ccccc%17)C%13OC(=O)c%18ccccc%18)C(OC(=O)c%19ccccc%19)C%11OC(=O)c%20ccccc%20)C(OC(=O)c%21ccccc%21)C9OC(=O)c%22ccccc%22)C(OC(=O)c%23ccccc%23)C7OC(=O)c%24ccccc%24)C(OC(=O)c%25ccccc%25)C5OC(=O)c%26ccccc%26)C(OC(=O)c%27ccccc%27)C3OC(=O)c%28ccccc%28)c%29ccccc%29

Molecular Formula

C189 H154 O56

Molecular Weight

3321.211

InChI

InChI=1S/C189H154O56/c190-162(113-64-22-1-23-65-113)211-106-134-141-148(225-169(197)120-78-36-8-37-79-120)155(232-176(204)127-92-50-15-51-93-127)183(218-134)240-142-135(107-212-163(191)114-66-24-2-25-67-114)220-185(157(234-178(206)129-96-54-17-55-97-129)149(142)226-170(198)121-80-38-9-39-81-121)242-144-137(109-214-165(193)116-70-28-4-29-71-116)222-187(159(236-180(208)131-100-58-19-59-101-131)151(144)228-172(200)123-84-42-11-43-85-123)244-146-139(111-216-167(195)118-74-32-6-33-75-118)224-189(161(238-182(210)133-104-62-21-63-105-133)153(146)230-174(202)125-88-46-13-47-89-125)245-147-140(112-217-168(196)119-76-34-7-35-77-119)223-188(160(237-181(209)132-102-60-20-61-103-132)154(147)231-175(203)126-90-48-14-49-91-126)243-145-138(110-215-166(194)117-72-30-5-31-73-117)221-186(158(235-179(207)130-98-56-18-57-99-130)152(145)229-173(201)124-86-44-12-45-87-124)241-143-136(108-213-164(192)115-68-26-3-27-69-115)219-184(239-141)156(233-177(205)128-94-52-16-53-95-128)150(143)227-171(199)122-82-40-10-41-83-122/h1-105,134-161,183-189H,106-112H2

Additionnal Information

IUPAC name: [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecabenzoyloxy-10,15,20,25,30,35-hexakis(benzoyloxymethyl)-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]methyl benzoate

Shipping Conditions

Room Temperature

Chemical Information

Heptakis-(2 3 6-tri-O-benzoyl)--CY

CAS Number	23666-43-5
PubChem CID	16756441
IUPAC Name	[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecabenzoyloxy-10,15,20,25,30,35-hexakis(benzoyloxymethyl)-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]methyl benzoate
Molecular Formula	C189H154O56
Molecular Weight	3321
XLogP	31.9
Topological Polar Surface Area	682
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	56
Rotatable Bond Count	70
Heavy Atom Count	245
Formal Charge	0
Complexity	6490

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@H](O2)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)O[C@@H]1[C@H](O[C@H](O3)[C@@H]([C@H]1OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1

InChI

InChIKey

OPGCGZFLDYWLNO-PSJYIBRFSA-N

Chemical Structure

2D Structure

CAS: 23666-43-5

CID: 16756441

Formula: C189H154O56

MW: 3321

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	3321
XLogP3	31.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	56
Rotatable Bond Count	70
Exact Mass	3320.9269833
Monoisotopic Mass	3318.9202736
Topological Polar Surface Area	682 Å²
Heavy Atom Count	245
Formal Charge	0
Complexity	6490
Isotope Atom Count	0
Defined Atom Stereocenter Count	35
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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beta-Cyclodextrin Perbenzoate

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