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CAS 97227-32-2 Mono-2-O-(p-toluenesulfonyl)-γ-cyclodextrin molecular structure lightbox
CAS RN: 97227-32-2

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250625 100mg Out of stock Inquiry
  • Product code: ICTM1957
  • Purity/Analytical Methods: >95.0%(HPLC)
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97227-32-2 / [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 4-methylbenzenesulfonate

Standard CAS: 97227-32-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97227-32-2
Multi CAS
Yes
Molecular Formula
C55H86O42S
Molecular Weight
1451.300000
Exact Mass
1450.431438
InChI
InChI=1S/C55H86O42S/c1-14-2-4-15(5-3-14)98(79,80)97-47-38(78)46-23(13-63)88-55(47)96-45-22(12-62)87-53(37(77)30(45)70)94-43-20(10-60)85-51(35(75)28(43)68)92-41-18(8-58)83-49(33(73)26(41)66)90-39-16(6-56)81-48(31(71)24(39)64)89-40-17(7-57)82-50(32(72)25(40)65)91-42-19(9-59)84-52(34(74)27(42)67)93-44-21(11-61)86-54(95-46)36(76)29(44)69/h2-5,16-78H,6-13H2,1H3/t16-,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-,50-,51-,52-,53-,54-,55-/m1/s1
InChIKey
USRILNNILPQZNC-SCLKBCEUSA-N

Computed Properties

Structural Parameters

Heavy atom count
98
Aromatic heavy atom count
6
Fraction Csp3
0.89
Rotatable bonds
11
H-bond acceptors
42
H-bond donors
23
Molar refractivity
298.3
TPSA
656.34

LogP / Solubility

WLOGP
-15.68
MLOGP
-13.65
XLogP3
-15.1
Consensus LogP
-14.81
Log S (ESOL)
1.72
Class (ESOL)
Highly soluble
Log S (Ali)
-0.14
Class (Ali)
Very soluble
Log S (SILICOS-IT)
2.6
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)
-22.71

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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