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CAS 30754-24-6 All-amino beta-cyclodextrin molecular structure lightbox
CAS RN: 30754-24-6

All-amino beta-cyclodextrin

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4 package records0 with current stock1 grade group
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  • Product code: starshine_CAS30754-24-6
  • Purity/Analytical Methods: >99.0%
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30754-24-6 / (1S,3R,5R,6S,8R,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,48R,49R)-5,10,15,20,25,30,35-heptakis(aminomethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

Standard CAS: 30754-24-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30754-24-6
Multi CAS
Yes
Molecular Formula
C42H77N7O28
Molecular Weight
1128.100000
Exact Mass
1127.481655
InChI
InChI=1S/C42H77N7O28/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-42,50-63H,1-7,43-49H2/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
GOPKBPURTDZYDJ-FOUAGVGXSA-N

Computed Properties

Structural Parameters

Heavy atom count
77
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
35
H-bond donors
21
Molar refractivity
242.21
TPSA
594.58

LogP / Solubility

WLOGP
-15.47
MLOGP
-13.5
XLogP3
-16.8
Consensus LogP
-15.26
Log S (ESOL)
3.37
Class (ESOL)
Highly soluble
Log S (Ali)
2.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5
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)
-20.58

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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