CAS RN: 1312716-27-0
Scutebarbatine Y
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.20260115 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1312716-27-0
- Purity/Analytical Methods: >99.0%
1312716-27-0 / [(1R,2S,3R,4R,4aS,8aR)-1-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
Basic Information
CAS
1312716-27-0
Multi CAS
No
Molecular Formula
C33H35NO7
Molecular Weight
557.600000
Exact Mass
557.241352
SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-30(37)24-13-9-17-34-19-24)27(32(21,25)3)40-29(36)23-11-6-5-7-12-23/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1
InChIKey
PFWQIGHLLAXZMX-IWSWVWQKSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
150.59
TPSA
112.02
LogP / Solubility
WLOGP
5.01
MLOGP
4.45
XLogP3
4.7
Consensus LogP
4.72
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57
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
8
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