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CAS 284672-76-0 20-Deacetyltaxuspine X molecular structure lightbox
CAS RN: 284672-76-0

20-Deacetyltaxuspine X

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS284672-76-0
  • Purity/Analytical Methods: >99.0%
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284672-76-0 / [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate

Standard CAS: 284672-76-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
284672-76-0
Multi CAS
Yes
Molecular Formula
C39H48O13
Molecular Weight
724.800000
Exact Mass
724.309492
InChI
InChI=1S/C39H48O13/c1-21-31(47-23(3)41)18-30-34(49-25(5)43)17-29(20-40)33(52-35(46)16-15-28-13-11-10-12-14-28)19-32(48-24(4)42)22(2)37(50-26(6)44)38(51-27(7)45)36(21)39(30,8)9/h10-17,30-34,38,40H,18-20H2,1-9H3/b16-15+,29-17+,37-22-/t30-,31-,32-,33-,34-,38+/m0/s1
InChIKey
FKDZVYSKSQDUKG-IRKKXACWSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
6
Fraction Csp3
0.49
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
1
Molar refractivity
186.41
TPSA
178.03

LogP / Solubility

WLOGP
4.86
MLOGP
4.34
XLogP3
2.6
Consensus LogP
3.93
Log S (ESOL)
-6.89
Class (ESOL)
Insoluble
Log S (Ali)
-9.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.49
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)
-3.69

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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