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CAS 128446-32-2 HYDROXYETHYL BETA-CYCLODEXTRIN molecular structure lightbox
CAS RN: 128446-32-2

HYDROXYETHYL BETA-CYCLODEXTRIN

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9 package records9 with current stock2 grade groups
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  • Product code: starshine_CAS128446-32-2
  • Purity/Analytical Methods: >99.0%
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128446-32-2 / (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-37,39,41,43,45,47,49-heptakis(2-hydroxyethoxy)-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]nonatetracontane-36,38,40,42,44,46,48-heptol

Standard CAS: 128446-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128446-32-2
Multi CAS
No
Molecular Formula
C56H98O42
Molecular Weight
1443.300000
Exact Mass
1442.553267
SMILES
C(CO[C@H]1[C@@H]([C@H]2[C@H](O[C@@H]1O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)OCCO)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)OCCO)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5O)OCCO)O[C@@H]6[C@@H](O[C@@H]([C@H]([C@@H]6O)OCCO)O[C@@H]7[C@H](O[C@@H]([C@H]([C@@H]7O)OCCO)O[C@@H]8[C@H](O[C@H](O2)[C@H]([C@@H]8O)OCCO)CO)CO)CO)CO)CO)CO)CO)O)O
InChI
InChI=1S/C56H98O42/c57-1-8-78-43-29(71)36-22(15-64)85-50(43)92-37-23(16-65)86-52(44(30(37)72)79-9-2-58)94-39-25(18-67)88-54(46(32(39)74)81-11-4-60)96-41-27(20-69)90-56(48(34(41)76)83-13-6-62)98-42-28(21-70)91-55(49(35(42)77)84-14-7-63)97-40-26(19-68)89-53(47(33(40)75)82-12-5-61)95-38-24(17-66)87-51(93-36)45(31(38)73)80-10-3-59/h22-77H,1-21H2/t22-,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-,56-/m1/s1
InChIKey
PCWPQSDFNIFUPO-KCVBUHIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
98
Fraction Csp3
1
Rotatable bonds
28
H-bond acceptors
42
H-bond donors
21
Molar refractivity
304.17
TPSA
618.66

LogP / Solubility

WLOGP
-15.11
MLOGP
-13.15
XLogP3
-16.1
Consensus LogP
-14.79
Log S (ESOL)
2.58
Class (ESOL)
Highly soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.14
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)
-22.26

Drug-likeness / Medicinal Chemistry

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

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