CAS RN: 1312716-25-8
Scutebarbatine W
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.20250206 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1312716-25-8
- Purity/Analytical Methods: >99.0%
1312716-25-8 / [(3R,4aR,5S,6R,6aR,10R,10aS,10bR)-10-benzoyloxy-5-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate
Basic Information
CAS
1312716-25-8
Multi CAS
No
Molecular Formula
C33H37NO8
Molecular Weight
575.600000
Exact Mass
575.251917
SMILES
CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@@]4(O3)CC(=O)OC4)C)C)O)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C33H37NO8/c1-20-12-13-23(40-28(37)21-9-6-5-7-10-21)25-30(2)14-15-33(17-24(35)39-19-33)42-32(30,4)26(36)27(31(20,25)3)41-29(38)22-11-8-16-34-18-22/h5-12,16,18,23,25-27,36H,13-15,17,19H2,1-4H3/t23-,25-,26+,27+,30-,31+,32+,33-/m1/s1
InChIKey
LHDUPMAARYESGH-JIYIMHFPSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
150.2
TPSA
121.25
LogP / Solubility
WLOGP
4.44
MLOGP
3.95
XLogP3
3.9
Consensus LogP
4.1
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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