CAS RN: 31297-79-7
(2alpha,3beta,19alpha)-2,3,19-Trihydroxyolean-12-en-28-oic acid beta-D-glucopyranosyl ester
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS31297-79-7
- Purity/Analytical Methods: >99.0%
31297-79-7 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Basic Information
CAS
31297-79-7
Multi CAS
Yes
Molecular Formula
C36H58O10
Molecular Weight
650.800000
Exact Mass
650.402998
InChI
InChI=1S/C36H58O10/c1-31(2)12-14-36(30(44)46-29-26(41)25(40)24(39)20(17-37)45-29)15-13-34(6)18(23(36)28(31)43)8-9-22-33(5)16-19(38)27(42)32(3,4)21(33)10-11-35(22,34)7/h8,19-29,37-43H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,26-,27+,28+,29+,33+,34-,35-,36+/m1/s1
InChIKey
CUOZRGBQTOSWAY-PWEPJYDOSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Fraction Csp3
0.92
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
7
Molar refractivity
167.71
TPSA
177.14
LogP / Solubility
WLOGP
2.44
MLOGP
2.2
XLogP3
3.5
Consensus LogP
2.71
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
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)
-4.96
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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2α,3β,19α-Trihydroxyolean-12-en-28-oic acid
- CAS RN: 31298-06-3
- Product Code: starshine_CAS31298-06-3
- Purity/Analytical method: >99.0%
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4-AMINOPHENYL-ALPHA-D-GLUCOPYRANOSIDE
- CAS RN: 31302-52-0
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- Purity/Analytical method: >99.0%
