CAS RN: 194782-02-0
Taxuspine 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.20250612 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS194782-02-0
- Purity/Analytical Methods: >99.0%
194782-02-0 / [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate
Basic Information
CAS
194782-02-0
Multi CAS
No
Molecular Formula
C41H50O14
Molecular Weight
766.800000
Exact Mass
766.320056
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)OC(=O)C)/COC(=O)C)OC(=O)/C=C/C3=CC=CC=C3)OC(=O)C)\C)/OC(=O)C)OC(=O)C
InChI
InChI=1S/C41H50O14/c1-22-33(50-25(4)43)19-32-36(52-27(6)45)18-31(21-49-24(3)42)35(55-37(48)17-16-30-14-12-11-13-15-30)20-34(51-26(5)44)23(2)39(53-28(7)46)40(54-29(8)47)38(22)41(32,9)10/h11-18,32-36,40H,19-21H2,1-10H3/b17-16+,31-18+,39-23-/t32-,33-,34-,35-,36-,40+/m0/s1
InChIKey
FLBNRACKRBUYNP-AHLSXCLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
6
Fraction Csp3
0.49
Rotatable bonds
10
H-bond acceptors
14
Molar refractivity
195.96
TPSA
184.1
LogP / Solubility
WLOGP
5.43
MLOGP
4.85
XLogP3
3.2
Consensus LogP
4.49
Log S (ESOL)
-7.44
Class (ESOL)
Insoluble
Log S (Ali)
-9.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.35
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)
-3.54
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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