CAS RN: 88901-41-1
Mogroside IVA, Analytical reference
Product Availability
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5 package records5 with current stock1 grade group
- Product code: LINM889812
88901-41-1 / (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8R,9R,10S,11R,13R,14S,17R)-17-[(5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-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
88901-41-1
Multi CAS
Yes
Molecular Formula
C54H92O24
Molecular Weight
1125.300000
Exact Mass
1124.597854
InChI
InChI=1S/C54H92O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22?,23-,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43-,44+,45-,46-,47+,48-,49+,52+,53-,54+/m1/s1
InChIKey
WRPAFPPCKSYACJ-ZBYJYCAASA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Fraction Csp3
0.96
Rotatable bonds
17
H-bond acceptors
24
H-bond donors
16
Molar refractivity
267.61
TPSA
397.52
LogP / Solubility
WLOGP
-3.23
MLOGP
-2.73
XLogP3
-1.5
Consensus LogP
-2.49
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.33
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)
-11.88
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
