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CAS 127345-21-5 Rebaudioside G molecular structure lightbox
CAS RN: 127345-21-5

Rebaudioside G

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  • Product code: starshine_CAS127345-21-5
  • Purity/Analytical Methods: >99.0%
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127345-21-5 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Standard CAS: 127345-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127345-21-5
Multi CAS
No
Molecular Formula
C38H60O18
Molecular Weight
804.900000
Exact Mass
804.377965
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+/m1/s1
InChIKey
OKPSCKUJXYCMPR-GXTBKCSKSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
11
Molar refractivity
186.4
TPSA
294.98

LogP / Solubility

WLOGP
-2.94
MLOGP
-2.51
XLogP3
-1.2
Consensus LogP
-2.22
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-9.72

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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