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CAS 18457-44-8 Taxinine B molecular structure lightbox
CAS RN: 18457-44-8

Taxinine B

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Batchno.20250409 5mg Out of stock Inquiry
  • Product code: starshine_CAS18457-44-8
  • Purity/Analytical Methods: >99.0%
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18457-44-8 / [(1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

Standard CAS: 18457-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18457-44-8
Multi CAS
No
Molecular Formula
C37H44O11
Molecular Weight
664.700000
Exact Mass
664.288362
SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3/b16-15+/t26-,28-,29-,32-,33+,34+,35-,37+/m0/s1
InChIKey
SLJNSLIEGINNEE-UWUOQQJISA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.51
Rotatable bonds
7
H-bond acceptors
11
Molar refractivity
172.52
TPSA
148.57

LogP / Solubility

WLOGP
4.87
MLOGP
4.34
XLogP3
4.1
Consensus LogP
4.44
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.86
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)
-3.32

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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