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CAS 21259-20-1 T-2 TOXIN molecular structure lightbox
CAS RN: 21259-20-1

T-2 TOXIN

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251010 1mg In stock Shanghai, Shandong, Chongqing, Hebei Inquiry
Batchno.20260609 25mg In stock Shanghai Inquiry
Batchno.20260320 5mg In stock Hebei Inquiry
  • Product code: starshine_CAS21259-20-1
  • Purity/Analytical Methods: >99.0%
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21259-20-1 / [(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

Standard CAS: 21259-20-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
21259-20-1
Multi CAS
No
Molecular Formula
C24H34O9
Molecular Weight
466.500000
Exact Mass
466.220283
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
InChIKey
BXFOFFBJRFZBQZ-QYWOHJEZSA-N

Physical Properties

Melting Point
151-152 °C
Physical Description
White solid; [HSDB] White powder
Appearance
White needles from benzene & Skellysolve B; acetate deriv: amorphous solid from ether & pentane Crystals White needles
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.79
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
113.79
TPSA
120.89

LogP / Solubility

WLOGP
1.69
MLOGP
1.52
XLogP3
0.9
Consensus LogP
1.37
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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