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CAS 53784-84-2 OCTAKIS-6-BROMO-6-DEOXY-GAMMA-CYCLODEXTRIN molecular structure lightbox
CAS RN: 53784-84-2

OCTAKIS-6-BROMO-6-DEOXY-GAMMA-CYCLODEXTRIN

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5 package records3 with current stock2 grade groups
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Batchno.20250912 250mg / 1g Out of stock 5-7 business days Inquiry
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Batchno.20251105 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
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Batchno.20250208 5g Out of stock Inquiry
  • Product code: starshine_CAS53784-84-2
  • Purity/Analytical Methods: >99.0%
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53784-84-2 / (1S,3S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38S)-5,10,15,20,25,30,35,40-octakis(bromomethyl)-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-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

Standard CAS: 53784-84-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53784-84-2
Multi CAS
Yes
Molecular Formula
C48H72BR8O32
Molecular Weight
1800.300000
Exact Mass
1799.739170
InChI
InChI=1S/C48H72Br8O32/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-48,57-72H,1-8H2/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
ONWAJCGYJSVQSX-WTELGHNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
32
H-bond donors
16
Molar refractivity
314.73
TPSA
471.36

LogP / Solubility

WLOGP
-6.19
MLOGP
-5.25
XLogP3
-5.6
Consensus LogP
-5.68
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-9.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble

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)
-18.09

Drug-likeness / Medicinal Chemistry

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

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