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CAS 54522-52-0 methyl protodioscin molecular structure lightbox
CAS RN: 54522-52-0

methyl protodioscin

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  • Product code: starshine_CAS54522-52-0
  • Purity/Analytical Methods: >99.0%
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54522-52-0 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 54522-52-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54522-52-0
Multi CAS
Yes
Molecular Formula
C52H86O22
Molecular Weight
1063.200000
Exact Mass
1062.561074
InChI
InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1
InChIKey
HSSJYSJXBOCKQM-GVTGEURHSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Fraction Csp3
0.96
Rotatable bonds
15
H-bond acceptors
22
H-bond donors
12
Molar refractivity
253.55
TPSA
335.06

LogP / Solubility

WLOGP
-1.33
MLOGP
-1.06
XLogP3
-0.7
Consensus LogP
-1.03
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
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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