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CAS 219749-76-5 Taxezopidine L molecular structure lightbox
CAS RN: 219749-76-5

Taxezopidine L

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250322 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS219749-76-5
  • Purity/Analytical Methods: >99.0%
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219749-76-5 / [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-5-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate

Standard CAS: 219749-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219749-76-5
Multi CAS
No
Molecular Formula
C39H46O15
Molecular Weight
754.800000
Exact Mass
754.283671
SMILES
CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C
InChI
InChI=1S/C39H46O15/c1-20-28(54-31(46)15-14-26-12-10-9-11-13-26)17-30(50-22(3)41)38(19-48-21(2)40)32(20)33(51-23(4)42)27-16-29(45)37(8)39(47,36(27,7)18-49-37)35(53-25(6)44)34(38)52-24(5)43/h9-15,27-28,30,32-35,47H,1,16-19H2,2-8H3/b15-14+/t27-,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1
InChIKey
YJLKXWCZWJGUAN-OILLXYFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
1
Molar refractivity
184.41
TPSA
204.33

LogP / Solubility

WLOGP
2.59
MLOGP
2.35
XLogP3
1.8
Consensus LogP
2.25
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.48

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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