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CAS 55659-75-1 deltonin molecular structure lightbox
CAS RN: 55659-75-1

deltonin

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  • Product code: starshine_CAS55659-75-1
  • Purity/Analytical Methods: >99.0%
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55659-75-1 / (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 55659-75-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55659-75-1
Multi CAS
Yes
Molecular Formula
C45H72O17
Molecular Weight
885.000000
Exact Mass
884.476951
InChI
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChIKey
OLAMGHNQGZIWHZ-YIKYYZBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Fraction Csp3
0.96
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
9
Molar refractivity
214.19
TPSA
255.91

LogP / Solubility

WLOGP
0.21
MLOGP
0.27
XLogP3
0.8
Consensus LogP
0.43
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
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)
-7.97

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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