CAS RN: 210108-85-3
Jatrophane 1
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.20250721 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS210108-85-3
- Purity/Analytical Methods: >99.0%
210108-85-3 / [(1R,2R,3aR,5R,6E,9R,11R,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
Basic Information
CAS
210108-85-3
Multi CAS
No
Molecular Formula
C36H45NO13
Molecular Weight
699.700000
Exact Mass
699.289090
SMILES
C[C@@H]1/C=C/C([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CN=CC=C3)(C)C
InChI
InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1
InChIKey
MBIDOILZBVMYQI-ALCXGGQDSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
7
H-bond acceptors
14
Molar refractivity
173.73
TPSA
187.76
LogP / Solubility
WLOGP
3.79
MLOGP
3.4
XLogP3
3.4
Consensus LogP
3.53
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
Customers Also Viewed
-
2,5,7,8,9,14-Hexaacetoxy-3-benzoyloxy-15-hydroxyjatropha-6(17),11E-diene
- CAS RN: 210108-86-4
- Product Code: starshine_CAS210108-86-4
- Purity/Analytical method: >99.0%
-
2,5,14-Triacetoxy-3-benzoyloxy-8,15-dihydroxy-7-isobutyroyloxy-9-nicotinoyloxyjatropha-6(17),11E-diene
- CAS RN: 210108-87-5
- Product Code: starshine_CAS210108-87-5
- Purity/Analytical method: >99.0%
-
2,5,9,14-Tetraacetoxy-3-benzoyloxy-8,15-dihydroxy-7-isobutyroyloxyjatropha-6(17),11E-diene
- CAS RN: 210108-88-6
- Product Code: starshine_CAS210108-88-6
- Purity/Analytical method: >99.0%
-
2,5,7,14-Tetraacetoxy-3-benzoyloxy-8,15-dihydroxy-9-nicotinoyloxyjatropha-6(17),11E-diene
- CAS RN: 210108-89-7
- Product Code: starshine_CAS210108-89-7
- Purity/Analytical method: >99.0%
-
Jatrophane 6
- CAS RN: 210108-90-0
- Product Code: starshine_CAS210108-90-0
- Purity/Analytical method: >99.0%
-
5,8,9,10,14-Pentaacetoxy-3-benzoyloxy-15-hydroxypepluane
- CAS RN: 210108-91-1
- Product Code: starshine_CAS210108-91-1
- Purity/Analytical method: >99.0%
