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CAS 508-75-8 CONVALLATOXIN molecular structure lightbox
CAS RN: 508-75-8

CONVALLATOXIN

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  • Product code: starshine_CAS508-75-8
  • Purity/Analytical Methods: >99.0%
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508-75-8 / 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Standard CAS: 508-75-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
508-75-8
Multi CAS
Yes
Molecular Formula
C29H42O10
Molecular Weight
550.600000
Exact Mass
550.277798
InChI
InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3
InChIKey
HULMNSIAKWANQO-UHFFFAOYSA-N

Physical Properties

Melting Point
188 - 189 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
134.8
TPSA
162.98

LogP / Solubility

WLOGP
0.75
MLOGP
0.7
XLogP3
-0.7
Consensus LogP
0.25
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

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)
-5.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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