CAS RN: 1210347-50-4
Abiesadine I
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250720 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1210347-50-4
- Purity/Analytical Methods: >99.0%
1210347-50-4 / 4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
ABIESADINE I | 4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid | 4-(((1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy)-4-oxobutanoic acid
Basic Information
CAS
1210347-50-4
Multi CAS
Yes
Molecular Formula
C24H34O5
Molecular Weight
402.500000
Exact Mass
402.240624
SMILES
C[C@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)(C)O)C)COC(=O)CCC(=O)O
InChI
InChI=1S/C24H34O5/c1-22(2,28)17-7-8-18-16(14-17)6-9-19-23(3,12-5-13-24(18,19)4)15-29-21(27)11-10-20(25)26/h7-8,14,19,28H,5-6,9-13,15H2,1-4H3,(H,25,26)/t19-,23-,24+/m0/s1
InChIKey
POEUPUDPIRTZJS-WDJPJFJCSA-N
Synonyms
ABIESADINE I
4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
4-(((1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy)-4-oxobutanoic acid
RefChem:108509
CHEMBL604041
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
110.64
TPSA
83.83
LogP / Solubility
WLOGP
4.33
MLOGP
3.84
XLogP3
4.2
Consensus LogP
4.12
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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