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CAS 174010-62-9 Mono-6-O-mesitylenesulfonyl-γ-cyclodextrin molecular structure lightbox
CAS RN: 174010-62-9

Mono-6-O-mesitylenesulfonyl-γ-cyclodextrin

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260626 250mg In stock Shanghai Inquiry
  • Product code: ICTM1212
  • Purity/Analytical Methods: >90.0%(HPLC)
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174010-62-9 / [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 2,4,6-trimethylbenzenesulfonate

Standard CAS: 174010-62-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174010-62-9
Multi CAS
No
Molecular Formula
C57H90O42S
Molecular Weight
1479.400000
Exact Mass
1478.462738
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)OCC2C3C(C(C(O2)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(O3)C(C1O)O)CO)CO)CO)CO)CO)CO)CO)O)O)C
InChI
InChI=1S/C57H90O42S/c1-14-4-15(2)49(16(3)5-14)100(81,82)83-13-24-48-32(72)40(80)57(91-24)98-47-23(12-64)89-55(38(78)30(47)70)96-45-21(10-62)87-53(36(76)28(45)68)94-43-19(8-60)85-51(34(74)26(43)66)92-41-17(6-58)84-50(33(73)25(41)65)93-42-18(7-59)86-52(35(75)27(42)67)95-44-20(9-61)88-54(37(77)29(44)69)97-46-22(11-63)90-56(99-48)39(79)31(46)71/h4-5,17-48,50-80H,6-13H2,1-3H3
InChIKey
JINRRYVZBGTIER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
6
Fraction Csp3
0.89
Rotatable bonds
11
H-bond acceptors
42
H-bond donors
23
Molar refractivity
307.77
TPSA
656.34

LogP / Solubility

WLOGP
-15.07
MLOGP
-13.11
XLogP3
-14.4
Consensus LogP
-14.19
Log S (ESOL)
1.16
Class (ESOL)
Highly soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
1.91
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)
-22.44

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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