CAS RN: 102362-49-2
3,7,12-trihydroxy-7-methylcholanoic acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260308 | 100mg | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20250208 | 1g | In stock | Shenzhen, Tianjin | Inquiry |
| Batchno.20260605 | 250mg | In stock | Tianjin | Inquiry |
| Batchno.20260627 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250503 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS102362-49-2
- Purity/Analytical Methods: >99.0%
102362-49-2 / (4R)-4-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
7-Methylcholic acid | 3,7,12-Trihydroxy-7-methylcholanoic acid | 7-Methylursocholic acid
Basic Information
CAS
102362-49-2
Multi CAS
Yes
Molecular Formula
C25H42O5
Molecular Weight
422.600000
Exact Mass
422.303224
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3[C@H]2[C@](C[C@H]4[C@@]3(CC[C@H](C4)O)C)(C)O)O)C
InChI
InChI=1S/C25H42O5/c1-14(5-8-21(28)29)17-6-7-18-22-19(12-20(27)25(17,18)4)23(2)10-9-16(26)11-15(23)13-24(22,3)30/h14-20,22,26-27,30H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17-,18+,19?,20+,22+,23+,24-,25-/m1/s1
InChIKey
YSLVYCWXAPPBIQ-HQQQGJIFSA-N
Synonyms
7-Methylcholic acid
3,7,12-Trihydroxy-7-methylcholanoic acid
7-Methylursocholic acid
RefChem:91820
7 beta-methylcholic acid
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.96
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
114.65
TPSA
97.99
LogP / Solubility
WLOGP
3.84
MLOGP
3.4
XLogP3
3.8
Consensus LogP
3.68
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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