CAS RN: 259678-73-4
2-Deacetyltaxuspine X
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS259678-73-4
- Purity/Analytical Methods: >99.0%
259678-73-4 / [(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-4-(acetyloxymethyl)-2-hydroxy-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate
Basic Information
CAS
259678-73-4
Multi CAS
No
Molecular Formula
C39H48O13
Molecular Weight
724.800000
Exact Mass
724.309492
SMILES
CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/COC(=O)C)OC(=O)/C=C/C3=CC=CC=C3)OC(=O)C)\C)/OC(=O)C)OC(=O)C
InChI
InChI=1S/C39H48O13/c1-21-32(48-24(4)41)18-30-31(45)17-29(20-47-23(3)40)34(52-35(46)16-15-28-13-11-10-12-14-28)19-33(49-25(5)42)22(2)37(50-26(6)43)38(51-27(7)44)36(21)39(30,8)9/h10-17,30-34,38,45H,18-20H2,1-9H3/b16-15+,29-17+,37-22-/t30-,31-,32-,33-,34-,38+/m0/s1
InChIKey
QYFRCODLYCJJNA-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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