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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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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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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 Number23666-43-5
PubChem CID16756441
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 FormulaC189H154O56
Molecular Weight3321
XLogP31.9
Topological Polar Surface Area682
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count56
Rotatable Bond Count70
Heavy Atom Count245
Formal Charge0
Complexity6490
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
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/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,151+,152+,153+,154+,155-,156-,157-,158-,159-,160-,161-,183-,184-,185-,186-,187-,188-,189-/m1/s1
InChIKey
OPGCGZFLDYWLNO-PSJYIBRFSA-N
Chemical Structure
2D Structure
2D structure of Heptakis-(2 3 6-tri-O-benzoyl)--CY
CAS: 23666-43-5
CID: 16756441
Formula: C189H154O56
MW: 3321
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3321
XLogP331.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count56
Rotatable Bond Count70
Exact Mass3320.9269833
Monoisotopic Mass3318.9202736
Topological Polar Surface Area682 Ų
Heavy Atom Count245
Formal Charge0
Complexity6490
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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