![CAS 53212-83-2 3-(((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-7-yl)thio)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53212-83-2.gif)
CAS RN: 53212-83-2
3-(((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-7-yl)thio)propanoic acid
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.20250831 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS53212-83-2
- Purity/Analytical Methods: >99.0%
53212-83-2 / 3-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
Basic Information
CAS
53212-83-2
Multi CAS
Yes
Molecular Formula
C21H28O4S
Molecular Weight
376.500000
Exact Mass
376.170831
InChI
InChI=1S/C21H28O4S/c1-21-8-6-15-14-3-2-13(22)10-12(14)11-17(26-9-7-19(24)25)20(15)16(21)4-5-18(21)23/h2-3,10,15-18,20,22-23H,4-9,11H2,1H3,(H,24,25)/t15-,16+,17?,18+,20-,21+/m1/s1
InChIKey
LOOXNDFQKVZPJO-KVIMDYBWSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
102.61
TPSA
77.76
LogP / Solubility
WLOGP
3.8
MLOGP
3.36
XLogP3
3.7
Consensus LogP
3.62
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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