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CAS 121916-94-7 3A-Amino-3A-deoxy-(2AS,3AS)-α-cyclodextrin molecular structure lightbox
CAS RN: 121916-94-7

3A-Amino-3A-deoxy-(2AS,3AS)-α-cyclodextrin

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4 package records3 with current stock3 grade groups
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Batchno.20250502 200mg In stock Inquiry
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Batchno.20250328 200mg In stock Shanghai Inquiry
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Batchno.20260614 100mg Out of stock Inquiry
  • Product code: ICTA2122
  • Purity/Analytical Methods: >90.0%(HPLC)
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121916-94-7 / (5R,10R,15R,20R,25R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41S,42S)-41-amino-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol

Standard CAS: 121916-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121916-94-7
Multi CAS
No
Molecular Formula
C36H61NO29
Molecular Weight
971.900000
Exact Mass
971.332925
SMILES
C([C@@H]1C2[C@H]([C@@H](C(O1)OC3[C@H](OC([C@@H]([C@H]3O)O)OC4[C@H](OC([C@@H]([C@H]4O)O)OC5[C@H](OC([C@@H]([C@H]5O)O)OC6[C@H](OC([C@@H]([C@H]6O)O)OC7[C@H](OC(O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)N)O
InChI
InChI=1S/C36H61NO29/c37-13-14(44)31-55-7(1-38)25(13)61-32-20(50)15(45)27(9(3-40)56-32)63-34-22(52)17(47)29(11(5-42)58-34)65-36-24(54)19(49)30(12(6-43)60-36)66-35-23(53)18(48)28(10(4-41)59-35)64-33-21(51)16(46)26(62-31)8(2-39)57-33/h7-36,38-54H,1-6,37H2/t7-,8-,9-,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?/m1/s1
InChIKey
TXBHONGFOHSVMN-LRGPBYCASA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
30
H-bond donors
18
Molar refractivity
197.77
TPSA
480.69

LogP / Solubility

WLOGP
-13.09
MLOGP
-11.43
XLogP3
-13.1
Consensus LogP
-12.54
Log S (ESOL)
2.78
Class (ESOL)
Highly soluble
Log S (Ali)
1.92
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.17
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)
-17.94

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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