![CAS 181309-92-2 (1S,3R,6S,8R,9S,10E,12S,14S)-6,9,14-Tris(acetyloxy)-3,12-dihydroxy-1,5,16,16-tetramethyltricyclo[9.3.1.14,8]hexadeca-4,10-dien-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/181309-92-2.gif)
CAS RN: 181309-92-2
(1S,3R,6S,8R,9S,10E,12S,14S)-6,9,14-Tris(acetyloxy)-3,12-dihydroxy-1,5,16,16-tetramethyltricyclo[9.3.1.14,8]hexadeca-4,10-dien-2-one
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.20250913 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS181309-92-2
- Purity/Analytical Methods: >99.0%
181309-92-2 / [(1E,3S,4R,6S,9R,11S,12S,14S)-3,12-diacetyloxy-9,14-dihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
Basic Information
CAS
181309-92-2
Multi CAS
No
Molecular Formula
C26H36O9
Molecular Weight
492.600000
Exact Mass
492.235933
SMILES
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)O
InChI
InChI=1S/C26H36O9/c1-12-19(33-13(2)27)9-17-20(34-14(3)28)8-16-11-26(7,21(10-18(16)30)35-15(4)29)24(32)23(31)22(12)25(17,5)6/h8,17-21,23,30-31H,9-11H2,1-7H3/b16-8+/t17-,18-,19-,20-,21-,23+,26-/m0/s1
InChIKey
ZUIZFJGNEDXNJD-MKSBNKCPSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
2
Molar refractivity
123.69
TPSA
136.43
LogP / Solubility
WLOGP
2.18
MLOGP
1.95
XLogP3
0.7
Consensus LogP
1.61
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-4.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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