![CAS 211516-63-1 Benzo[3,4]-18-norandrosta-3,5-diene-3(2’H)-carboxylic acid, 3′,4′,5′,6′-tetrahydro-4′,4′,9,14-tetraMethyl-17-oxo-, Methyl ester, (3β,4β,8α,9β,10α,13α,14β)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/211516-63-1.gif)
CAS RN: 211516-63-1
Benzo[3,4]-18-norandrosta-3,5-diene-3(2’H)-carboxylic acid, 3′,4′,5′,6′-tetrahydro-4′,4′,9,14-tetraMethyl-17-oxo-, Methyl ester, (3β,4β,8α,9β,10α,13α,14β)- (9CI)
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.20250726 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS211516-63-1
- Purity/Analytical Methods: >99.0%
211516-63-1 / methyl (3aR,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
Basic Information
CAS
211516-63-1
Multi CAS
No
Molecular Formula
C28H42O3
Molecular Weight
426.600000
Exact Mass
426.313395
SMILES
C[C@]12CCC(=O)[C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C
InChI
InChI=1S/C28H42O3/c1-24(2)13-15-28(23(30)31-6)16-14-26(4)18(20(28)17-24)7-8-22-25(3)11-10-21(29)19(25)9-12-27(22,26)5/h7,19-20,22H,8-17H2,1-6H3/t19-,20-,22+,25-,26+,27+,28-/m0/s1
InChIKey
FDAJEJPIKYXZFX-WSVQCUFFSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
122.28
TPSA
43.37
LogP / Solubility
WLOGP
6.5
MLOGP
5.75
XLogP3
6.2
Consensus LogP
6.15
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
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)
-0.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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