CAS RN: 21586-90-3
bruceine E
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250316 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS21586-90-3
- Purity/Analytical Methods: >99.0%
21586-90-3 / (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
Basic Information
CAS
21586-90-3
Multi CAS
No
Molecular Formula
C20H28O9
Molecular Weight
412.400000
Exact Mass
412.173332
SMILES
CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O
InChI
InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1
InChIKey
ZBXITHPYBBXZRG-QYUWQHSUSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.85
H-bond acceptors
9
H-bond donors
6
Molar refractivity
95.11
TPSA
156.91
LogP / Solubility
WLOGP
-2.16
MLOGP
-1.88
XLogP3
-2.8
Consensus LogP
-2.28
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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