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CAS 84216-71-7 Mono-2-O-(p-toluenesulfonyl)-β-cyclodextrin molecular structure lightbox
CAS RN: 84216-71-7

Mono-2-O-(p-toluenesulfonyl)-β-cyclodextrin

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251018 250mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250610 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTM1741
  • Purity/Analytical Methods: >97.0%(HPLC)
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84216-71-7 / [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(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-41-yl] 4-methylbenzenesulfonate

Standard CAS: 84216-71-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84216-71-7
Multi CAS
Yes
Molecular Formula
C49H76O37S
Molecular Weight
1289.200000
Exact Mass
1288.378615
InChI
InChI=1S/C49H76O37S/c1-13-2-4-14(5-3-13)87(70,71)86-42-34(69)41-21(12-56)78-49(42)85-40-20(11-55)77-47(33(68)27(40)62)83-38-18(9-53)75-45(31(66)25(38)60)81-36-16(7-51)73-43(29(64)23(36)58)79-35-15(6-50)72-44(28(63)22(35)57)80-37-17(8-52)74-46(30(65)24(37)59)82-39-19(10-54)76-48(84-41)32(67)26(39)61/h2-5,15-69H,6-12H2,1H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKey
VGZWDYWXWGKKEE-UJPGXMRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
87
Aromatic heavy atom count
6
Fraction Csp3
0.88
Rotatable bonds
10
H-bond acceptors
37
H-bond donors
20
Molar refractivity
265.66
TPSA
577.19

LogP / Solubility

WLOGP
-13.51
MLOGP
-11.76
XLogP3
-13
Consensus LogP
-12.76
Log S (ESOL)
1.29
Class (ESOL)
Highly soluble
Log S (Ali)
-0.38
Class (Ali)
Very soluble
Log S (SILICOS-IT)
1.97
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-20.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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