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CAS 63428-13-7 Tylosin 3-acetate 4B-(3-methylbutanoate) (2R,3R)-2,3-dihydroxybutanedioate molecular structure lightbox
CAS RN: 63428-13-7

Tylosin 3-acetate 4B-(3-methylbutanoate) (2R,3R)-2,3-dihydroxybutanedioate

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  • Product code: starshine_CAS63428-13-7
  • Purity/Analytical Methods: >99.0%
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63428-13-7 / [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid

Standard CAS: 63428-13-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63428-13-7
Multi CAS
Yes
Molecular Formula
C57H93NO25
Molecular Weight
1192.300000
Exact Mass
1191.603667
InChI
InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-17+,28-22+;/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1
InChIKey
OLLSDNUHBJHKJS-XKORHJEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
83
Fraction Csp3
0.81
Rotatable bonds
20
H-bond acceptors
24
H-bond donors
7
Molar refractivity
290.5
TPSA
365.87

LogP / Solubility

WLOGP
1.88
MLOGP
1.77
XLogP3
1.88
Consensus LogP
1.84
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-10.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.37
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.66

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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