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CAS 58543-17-2 Rebaudioside B molecular structure lightbox
CAS RN: 58543-17-2

Rebaudioside B

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250617 10mg In stock Shanghai Inquiry
Batchno.20250805 25mg In stock Shanghai Inquiry
Batchno.20260219 50mg In stock Shanghai Inquiry
  • Product code: ICTR0248
  • Purity/Analytical Methods: >95.0%(HPLC)
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58543-17-2 / (1R,5R,9S,13S)-13-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 58543-17-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58543-17-2
Multi CAS
Yes
Molecular Formula
C38H60O18
Molecular Weight
804.900000
Exact Mass
804.377965
InChI
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20?,21?,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-/m0/s1
InChIKey
DRSKVOAJKLUMCL-FIPBZOTESA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.92
Rotatable bonds
10
H-bond acceptors
17
H-bond donors
11
Molar refractivity
186.81
TPSA
294.98

LogP / Solubility

WLOGP
-2.37
MLOGP
-2.02
XLogP3
-1
Consensus LogP
-1.8
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
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)
-9.31

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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