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CAS 117194-77-1 3A-AMINO-3A-DEOXY-(2AS,3AS)-BETA-CYCLODEXTRIN molecular structure lightbox
CAS RN: 117194-77-1

3A-AMINO-3A-DEOXY-(2AS,3AS)-BETA-CYCLODEXTRIN

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2 package records1 with current stock2 grade groups
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  • Product code: starshine_CAS117194-77-1
  • Purity/Analytical Methods: >99.0%
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117194-77-1 / (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49S)-48-amino-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-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol

3A-Amino-3A-deoxy-(2AS,3AS)-beta-cyclodextrin | orb2939438 | SCHEMBL29919388

Standard CAS: 117194-77-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117194-77-1
Multi CAS
Yes
Molecular Formula
C42H71NO34
Molecular Weight
1134.000000
Exact Mass
1133.385748
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](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)N)O
InChI
InChI=1S/C42H71NO34/c43-15-16(51)36-64-8(1-44)29(15)71-37-23(58)17(52)31(10(3-46)65-37)73-39-25(60)19(54)33(12(5-48)67-39)75-41-27(62)21(56)35(14(7-50)69-41)77-42-28(63)22(57)34(13(6-49)70-42)76-40-26(61)20(55)32(11(4-47)68-40)74-38-24(59)18(53)30(72-36)9(2-45)66-38/h8-42,44-63H,1-7,43H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKey
OZLVLKFBPJMRCM-FUFZOPRGSA-N
Synonyms
3A-Amino-3A-deoxy-(2AS,3AS)-beta-cyclodextrin orb2939438 SCHEMBL29919388 DTXSID20462166 MFCD10566874

Computed Properties

Structural Parameters

Heavy atom count
77
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
35
H-bond donors
21
Molar refractivity
230.4
TPSA
559.84

LogP / Solubility

WLOGP
-15.26
MLOGP
-13.32
XLogP3
-15.3
Consensus LogP
-14.63
Log S (ESOL)
3.21
Class (ESOL)
Highly soluble
Log S (Ali)
2.16
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.8
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)
-20.48

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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