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CAS 88901-44-4 (2S,3R,4S,5S,6R)-2-(((3R,6R)-6-((3S,8S,9R,10R,11R,13R,14S,17R)-3,11-Dihydroxy-4,4,9,13,14-pentamethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl)oxy)-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol molecular structure lightbox
CAS RN: 88901-44-4

(2S,3R,4S,5S,6R)-2-(((3R,6R)-6-((3S,8S,9R,10R,11R,13R,14S,17R)-3,11-Dihydroxy-4,4,9,13,14-pentamethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl)oxy)-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol

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88901-44-4 / (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Mogroside IIA1 | Mogroside II-A1 | mogroside II A1

Standard CAS: 88901-44-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88901-44-4
Multi CAS
Yes
Molecular Formula
C42H72O14
Molecular Weight
801.000000
Exact Mass
800.492207
SMILES
CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)O)C)O)C)C
InChI
InChI=1S/C42H72O14/c1-20(21-15-16-40(6)26-12-10-22-23(11-13-27(44)38(22,2)3)42(26,8)28(45)17-41(21,40)7)9-14-29(39(4,5)52)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
NWPTUAQJIALPLJ-NCHDIWMLSA-N
Synonyms
Mogroside IIA1 Mogroside II-A1 mogroside II A1 Mogroside II 87ES958MJC

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

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