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CAS 77699-19-5 (6R,9R)-3-Oxo-α-ionol glucoside molecular structure lightbox
CAS RN: 77699-19-5

(6R,9R)-3-Oxo-α-ionol glucoside

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Batchno.20250306 1mg Out of stock Inquiry
  • Product code: starshine_CAS77699-19-5
  • Purity/Analytical Methods: >99.0%
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77699-19-5 / (4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Standard CAS: 77699-19-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77699-19-5
Multi CAS
Yes
Molecular Formula
C19H30O7
Molecular Weight
370.400000
Exact Mass
370.199153
InChI
InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13+,14-,15-,16+,17-,18-/m1/s1
InChIKey
SZOPSAFLRCYJCX-ITEOXOHJSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.74
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
94.11
TPSA
116.45

LogP / Solubility

WLOGP
0.31
MLOGP
0.29
Consensus LogP
0.2
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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