CAS RN: 1392210-81-9
“24-Hydroxy-25-ethoxy-3,4-seco-cycloart-4(28)-en-3-oic acid Methyl ester”
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.20250323 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1392210-81-9
- Purity/Analytical Methods: >99.0%
1392210-81-9 / methyl 3-[5-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
Basic Information
CAS
1392210-81-9
Multi CAS
No
Molecular Formula
C33H56O4
Molecular Weight
516.800000
Exact Mass
516.417860
SMILES
CCOC(C)(C)C(CCC(C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)OC)C(=C)C)C)C)O
InChI
InChI=1S/C33H56O4/c1-10-37-29(5,6)27(34)14-11-23(4)25-15-17-31(8)26-13-12-24(22(2)3)32(18-16-28(35)36-9)21-33(26,32)20-19-30(25,31)7/h23-27,34H,2,10-21H2,1,3-9H3
InChIKey
ZBUMXXUYPRNFDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.91
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
150.04
TPSA
55.76
LogP / Solubility
WLOGP
7.73
MLOGP
6.84
XLogP3
8.6
Consensus LogP
7.72
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.39
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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