CAS RN: 209253-81-6
(7β,11α,17α)-9,11-Epoxy-17-hydroxy-3-oxo-pregn-4-ene-7,21-dicarboxylic Acid γ-Lactone Methyl Ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251011 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS209253-81-6
- Purity/Analytical Methods: >99.0%
209253-81-6 / methyl (1R,2S,9S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
Basic Information
CAS
209253-81-6
Multi CAS
No
Molecular Formula
C24H30O6
Molecular Weight
414.500000
Exact Mass
414.204239
SMILES
C[C@]12CCC(=O)C=C1C[C@@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC
InChI
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16-,17+,19-,21-,22-,23+,24+/m0/s1
InChIKey
JUKPWJGBANNWMW-ASKHZCCRSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
105.15
TPSA
82.2
LogP / Solubility
WLOGP
3.12
MLOGP
2.78
XLogP3
1.4
Consensus LogP
2.43
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
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)
-3.03
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
10
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- Product Code: SSC-098984
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![CAS 20925-64-8 7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20925-64-8.gif)
