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CAS 189307-64-0 3A-Amino-3A-deoxy-(2AS,3AS)-gamma-cyclodextrin Hydrate molecular structure lightbox
CAS RN: 189307-64-0

3A-Amino-3A-deoxy-(2AS,3AS)-gamma-cyclodextrin Hydrate

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Batchno.20250202 250mg Out of stock Inquiry
  • Product code: starshine_CAS189307-64-0
  • Purity/Analytical Methods: >99.0%
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189307-64-0 / (1S,3R,5R,6S,8S,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,47R,48R,49R,50R,51R,52R,53R,54R,55S,56S)-55-amino-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]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol

Standard CAS: 189307-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189307-64-0
Multi CAS
No
Molecular Formula
C48H81NO39
Molecular Weight
1296.100000
Exact Mass
1295.438572
SMILES
C([C@@H]1[C@@H]2[C@H]([C@@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)CO)O)N)O
InChI
InChI=1S/C48H81NO39/c49-17-18(58)41-73-9(1-50)33(17)81-42-26(66)19(59)35(11(3-52)74-42)83-44-28(68)21(61)37(13(5-54)76-44)85-46-30(70)23(63)39(15(7-56)78-46)87-48-32(72)25(65)40(16(8-57)80-48)88-47-31(71)24(64)38(14(6-55)79-47)86-45-29(69)22(62)36(12(4-53)77-45)84-43-27(67)20(60)34(82-41)10(2-51)75-43/h9-48,50-72H,1-8,49H2/t9-,10-,11-,12-,13-,14-,15-,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-/m1/s1
InChIKey
UCNMOVNZUVXILW-OJHPOGNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
40
H-bond donors
24
Molar refractivity
263.04
TPSA
638.99

LogP / Solubility

WLOGP
-17.44
MLOGP
-15.22
XLogP3
-17.4
Consensus LogP
-16.69
Log S (ESOL)
3.64
Class (ESOL)
Highly soluble
Log S (Ali)
2.4
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.43
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)
-23.01

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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