CAS RN: 2065228-63-7
Carmichaenine E
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.20260211 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2065228-63-7
- Purity/Analytical Methods: >99.0%
2065228-63-7 / [(1R,2S,3S,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-2,4,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] benzoate
Basic Information
CAS
2065228-63-7
Multi CAS
No
Molecular Formula
C31H43NO8
Molecular Weight
557.700000
Exact Mass
557.298867
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6O)O)OC)OC(=O)C7=CC=CC=C7)OC)O)COC
InChI
InChI=1S/C31H43NO8/c1-5-32-15-28(16-37-2)12-11-20(33)31-25(28)23(39-4)21(26(31)32)29(40-27(35)17-9-7-6-8-10-17)14-19(38-3)18-13-30(31,36)24(29)22(18)34/h6-10,18-26,33-34,36H,5,11-16H2,1-4H3/t18-,19+,20+,21?,22+,23+,24-,25-,26-,28+,29+,30+,31-/m1/s1
InChIKey
XEZIAMZSYPGGSD-ZZNRCKNFSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
3
Molar refractivity
143.35
TPSA
117.92
LogP / Solubility
WLOGP
1.48
MLOGP
1.35
XLogP3
1.1
Consensus LogP
1.31
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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