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CAS 81534-63-6 majonoside R2 molecular structure lightbox
CAS RN: 81534-63-6

majonoside R2

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Batchno.20260418 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS81534-63-6
  • Purity/Analytical Methods: >99.0%
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81534-63-6 / (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Standard CAS: 81534-63-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81534-63-6
Multi CAS
Yes
Molecular Formula
C41H70O14
Molecular Weight
787.000000
Exact Mass
786.476557
InChI
InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,38+,39+,40+,41-/m0/s1
InChIKey
UGMDQWNVJMIQKD-ANASGOQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
9
Molar refractivity
195.85
TPSA
228.22

LogP / Solubility

WLOGP
0.97
MLOGP
0.92
XLogP3
1.4
Consensus LogP
1.1
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
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)
-6.83

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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