CAS RN: 21499-66-1
bruceine D
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250116 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250512 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250327 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250225 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250226 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250829 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250103 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS21499-66-1
- Purity/Analytical Methods: >99.0%
21499-66-1 / (1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
Basic Information
CAS
21499-66-1
Multi CAS
No
Molecular Formula
C20H26O9
Molecular Weight
410.400000
Exact Mass
410.157682
SMILES
CC1=CC(=O)[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
InChI
InChI=1S/C20H26O9/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/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1
InChIKey
JBDMZGKDLMGOFR-KQSRGDCESA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.8
H-bond acceptors
9
H-bond donors
5
Molar refractivity
94.12
TPSA
153.75
LogP / Solubility
WLOGP
-1.95
MLOGP
-1.69
XLogP3
-2.4
Consensus LogP
-2.01
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.71
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)
-6.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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