CAS RN: 122616-88-0
Ajugamarin H1
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.20250110 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS122616-88-0
- Purity/Analytical Methods: >99.0%
122616-88-0 / [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
Basic Information
CAS
122616-88-0
Multi CAS
No
Molecular Formula
C34H48O11
Molecular Weight
632.700000
Exact Mass
632.319662
SMILES
CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C
InChI
InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h10,14,19,21,25-27,29H,9,11-13,15-18H2,1-8H3/b20-10+/t19-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
InChIKey
YUTIPMUBYJJHKA-LZLNCZMXSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Fraction Csp3
0.74
Rotatable bonds
11
H-bond acceptors
11
Molar refractivity
160.22
TPSA
144.03
LogP / Solubility
WLOGP
4.4
MLOGP
3.93
XLogP3
4.2
Consensus LogP
4.18
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
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)
-3.45
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
10
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