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CAS 53958-47-7 Heptakis-(6-azido-6-deoxy)-β-cyclodextrin molecular structure lightbox
CAS RN: 53958-47-7

Heptakis-(6-azido-6-deoxy)-β-cyclodextrin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260701 10mg / 50mg Out of stock 1 business days Inquiry
  • Product code: LINH871843
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53958-47-7 / (1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-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: 53958-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53958-47-7
Multi CAS
Yes
Molecular Formula
C42H63N21O28
Molecular Weight
1310.100000
Exact Mass
1309.415140
InChI
InChI=1S/C42H63N21O28/c43-57-50-1-8-29-15(64)22(71)36(78-8)86-30-9(2-51-58-44)80-38(24(73)17(30)66)88-32-11(4-53-60-46)82-40(26(75)19(32)68)90-34-13(6-55-62-48)84-42(28(77)21(34)70)91-35-14(7-56-63-49)83-41(27(76)20(35)69)89-33-12(5-54-61-47)81-39(25(74)18(33)67)87-31-10(3-52-59-45)79-37(85-29)23(72)16(31)65/h8-42,64-77H,1-7H2/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
OLPQEMQLAVINTB-PVYQGTNRSA-N

Computed Properties

Structural Parameters

Heavy atom count
91
Fraction Csp3
1
Rotatable bonds
14
H-bond acceptors
35
H-bond donors
14
Molar refractivity
276.92
TPSA
753.76

LogP / Solubility

WLOGP
-6
MLOGP
-5.15
XLogP3
-3.9
Consensus LogP
-5.02
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly 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)
-14.97

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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