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CAS 898827-00-4 Gymnoside IX molecular structure lightbox
CAS RN: 898827-00-4

Gymnoside IX

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  • Product code: starshine_CAS898827-00-4
  • Purity/Analytical Methods: >99.0%
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898827-00-4 / bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

Standard CAS: 898827-00-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
898827-00-4
Multi CAS
Yes
Molecular Formula
C51H64O24
Molecular Weight
1061.000000
Exact Mass
1060.378753
InChI
InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)41(60)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)40(59)38(57)33(21-52)71-47)75-49-45(64)42(61)46(35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13+/t33-,34-,35-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49+,51-/m1/s1
InChIKey
VGDRWWNKEHJEQB-CDMCBZOZSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Aromatic heavy atom count
18
Fraction Csp3
0.53
Rotatable bonds
22
H-bond acceptors
24
H-bond donors
10
Molar refractivity
251.82
TPSA
362.88

LogP / Solubility

WLOGP
-1.34
MLOGP
-1.08
XLogP3
0.6
Consensus LogP
-0.61
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
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)
-10.15

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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