CAS RN: 119347-14-7
2-Deacetoxytaxinine J
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS119347-14-7
- Purity/Analytical Methods: >99.0%
119347-14-7 / [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
TAA45746 | UEA34714 | NCI60_012233
Basic Information
CAS
119347-14-7
Multi CAS
Yes
Molecular Formula
C37H46O10
Molecular Weight
650.800000
Exact Mass
650.309098
SMILES
CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3
InChIKey
MIJTXBNFQDJTPL-UHFFFAOYSA-N
Synonyms
TAA45746
UEA34714
NCI60_012233
(7,9,10,13-Tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
[(1S,3S,8S)-7,9,10,13-Tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-eno ate
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
10
Molar refractivity
172.13
TPSA
131.5
LogP / Solubility
WLOGP
5.69
MLOGP
5.06
XLogP3
4.9
Consensus LogP
5.22
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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