CAS RN: 1978388-54-3
Stachartin A
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.20260227 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1978388-54-3
- Purity/Analytical Methods: >99.0%
1978388-54-3 / (E)-4-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-yl]but-3-en-2-one
Basic Information
CAS
1978388-54-3
Multi CAS
No
Molecular Formula
C26H36O5
Molecular Weight
428.600000
Exact Mass
428.256274
SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)/C=C/C(=O)C)CO)O)(CC[C@H](C2(C)C)O)C
InChI
InChI=1S/C26H36O5/c1-15-6-9-21-24(3,4)22(30)10-11-25(21,5)26(15)13-19-20(29)12-17(14-27)18(23(19)31-26)8-7-16(2)28/h7-8,12,15,21-22,27,29-30H,6,9-11,13-14H2,1-5H3/b8-7+/t15-,21+,22-,25+,26-/m1/s1
InChIKey
WHSVMLKIVYFFBS-DTCCPBINSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
119.82
TPSA
86.99
LogP / Solubility
WLOGP
4.39
MLOGP
3.89
XLogP3
4.1
Consensus LogP
4.13
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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