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CAS 55466-05-2 Jujuboside B molecular structure lightbox
CAS RN: 55466-05-2

Jujuboside B

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250227 100mg Out of stock Inquiry
Batchno.20250411 10mg In stock Shanghai Inquiry
Batchno.20250830 250mg Out of stock Inquiry
Batchno.20251217 25mg In stock Shanghai Inquiry
Batchno.20250707 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS55466-05-2
  • Purity/Analytical Methods: >99.0%
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55466-05-2 / (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 55466-05-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55466-05-2
Multi CAS
Yes
Molecular Formula
C52H84O21
Molecular Weight
1045.200000
Exact Mass
1044.550510
InChI
InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1
InChIKey
OAVAUZCEOWCYCC-QEOGCQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.96
Rotatable bonds
10
H-bond acceptors
21
H-bond donors
11
Molar refractivity
250.05
TPSA
314.83

LogP / Solubility

WLOGP
-0.54
MLOGP
-0.38
XLogP3
0.5
Consensus LogP
-0.14
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
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)
-9.48

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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