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CAS 54522-53-1 methyl protogracillin molecular structure lightbox
CAS RN: 54522-53-1

methyl protogracillin

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  • Product code: starshine_CAS54522-53-1
  • Purity/Analytical Methods: >99.0%
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54522-53-1 / (2S,3R,4R,5R,6S)-2-[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]-4-[(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: 54522-53-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54522-53-1
Multi CAS
Yes
Molecular Formula
C52H86O23
Molecular Weight
1079.200000
Exact Mass
1078.555989
InChI
InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,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
LOSNTJHBTWBJCC-OOVOOHTRSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Fraction Csp3
0.96
Rotatable bonds
16
H-bond acceptors
23
H-bond donors
13
Molar refractivity
254.97
TPSA
355.29

LogP / Solubility

WLOGP
-2.35
MLOGP
-1.97
XLogP3
-0.7
Consensus LogP
-1.67
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
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)
-10.97

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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