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CAS 2623-22-5 15-ACETOXY-3ALPHA,4BETA-DIHYDROXY-12,13-EPOXYTRICHOTHEC-9-ENE molecular structure lightbox
CAS RN: 2623-22-5

15-ACETOXY-3ALPHA,4BETA-DIHYDROXY-12,13-EPOXYTRICHOTHEC-9-ENE

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5 package records2 with current stock2 grade groups
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Batchno.20260426 1mg In stock Inquiry
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  • Product code: starshine_CAS2623-22-5
  • Purity/Analytical Methods: >99.0%
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2623-22-5 / [(2R,7R,9R,10R,11S)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

Standard CAS: 2623-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2623-22-5
Multi CAS
No
Molecular Formula
C17H24O6
Molecular Weight
324.400000
Exact Mass
324.157288
SMILES
CC1=C[C@@H]2[C@](CC1)(C3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)COC(=O)C
InChI
InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15?,16-,17?/m1/s1
InChIKey
IRXDUBNENLKYTC-DIRMQTSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.52
TPSA
88.52

LogP / Solubility

WLOGP
0.55
MLOGP
0.5
XLogP3
-0.4
Consensus LogP
0.22
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-4.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
9.5

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