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CAS 97227-33-3 Mono-6-O-(p-toluenesulfonyl)-γ-cyclodextrin molecular structure lightbox
CAS RN: 97227-33-3

Mono-6-O-(p-toluenesulfonyl)-γ-cyclodextrin

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 50mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 100mg Out of stock Inquiry
  • Product code: ICTM1645
  • Purity/Analytical Methods: >90.0%(HPLC)
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97227-33-3 / [41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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-20-yl]methyl 4-methylbenzenesulfonate

Standard CAS: 97227-33-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97227-33-3
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)81-13-23-47-31(70)39(78)55(89-23)96-46-22(12-62)87-53(37(76)29(46)68)94-44-20(10-60)85-51(35(74)27(44)66)92-42-18(8-58)83-49(33(72)25(42)64)90-40-16(6-56)82-48(32(71)24(40)63)91-41-17(7-57)84-50(34(73)26(41)65)93-43-19(9-59)86-52(36(75)28(43)67)95-45-21(11-61)88-54(97-47)38(77)30(45)69/h2-5,16-78H,6-13H2,1H3
InChIKey
DSTZIMMHXKJUSO-UHFFFAOYSA-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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