CAS RN: 1199796-29-6
S-EMCA
Product Availability
Choose a grade to view its available package options.
8 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250125 | 100mg | Out of stock | Inquiry | |
| Batchno.20250421 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260123 | 250mg | Out of stock | Inquiry | |
| Batchno.20251120 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250726 | 2mg | In stock | Shanghai | Inquiry |
| Batchno.20260219 | 2mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20250724 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260311 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1199796-29-6
- Purity/Analytical Methods: >99.0%
1199796-29-6 / (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CHEMBL5279162 | SCHEMBL1688767 | INT-777 (S-EMCA)
Basic Information
CAS
1199796-29-6
Multi CAS
Yes
Molecular Formula
C27H46O5
Molecular Weight
450.700000
Exact Mass
450.334525
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O
InChI
InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
InChIKey
NPBCMXATLRCCLF-IRRLEISYSA-N
Synonyms
CHEMBL5279162
SCHEMBL1688767
INT-777 (S-EMCA)
BDBM50612427
s8223
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.96
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
123.75
TPSA
97.99
LogP / Solubility
WLOGP
4.33
MLOGP
3.84
XLogP3
4.9
Consensus LogP
4.36
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5
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