CAS RN: 88901-45-5
Mogroside IIA2, Analytical reference
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: LINM889814
88901-45-5 / (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8R,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
88901-45-5
Multi CAS
Yes
Molecular Formula
C42H72O14
Molecular Weight
801.000000
Exact Mass
800.492207
InChI
InChI=1S/C42H72O14/c1-20(9-13-27(44)39(4,5)52)21-15-16-40(6)26-12-10-22-23(42(26,8)28(45)17-41(21,40)7)11-14-29(38(22,2)3)56-37-35(51)33(49)31(47)25(55-37)19-53-36-34(50)32(48)30(46)24(18-43)54-36/h10,20-21,23-37,43-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,40+,41-,42+/m1/s1
InChIKey
SLAWMGMTBGDBFT-XKSPGJGDSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Fraction Csp3
0.95
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
10
Molar refractivity
202.34
TPSA
239.22
LogP / Solubility
WLOGP
1.12
MLOGP
1.06
XLogP3
1.7
Consensus LogP
1.29
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
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)
-6.81
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
