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CAS 50773-41-6 POLYPHYLLIN D molecular structure lightbox
CAS RN: 50773-41-6

POLYPHYLLIN D

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  • Product code: starshine_CAS50773-41-6
  • Purity/Analytical Methods: >99.0%
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50773-41-6 / (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 50773-41-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50773-41-6
Multi CAS
Yes
Molecular Formula
C44H70O16
Molecular Weight
855.000000
Exact Mass
854.466386
InChI
InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,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-/m1/s1
InChIKey
LRRDDWMXYOSKIC-IPKCVOQPSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.95
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
8
Molar refractivity
208.18
TPSA
235.68

LogP / Solubility

WLOGP
0.85
MLOGP
0.83
XLogP3
1.5
Consensus LogP
1.06
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.89
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)
-7.33

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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