CAS RN: 116499-73-1
9α,13α-Epidioxyabiet-8(14)-en-18-oic acid
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.20250825 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS116499-73-1
- Purity/Analytical Methods: >99.0%
116499-73-1 / (1R,2S,6R,7R,12R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
NSC 406630 | 3H-3,10b-Ethanonaphtho(1,2-c)-1,2-dioxin-7-carboxylic acid, 5,6,6a,7,8,9,10,10a-octahydro-7,10a-dimethyl-3-(1-methylethyl)- | NSC406630
Basic Information
CAS
116499-73-1
Multi CAS
Yes
Molecular Formula
C20H30O4
Molecular Weight
334.400000
Exact Mass
334.214409
SMILES
CC(C)[C@]12CC[C@]3(C(=C1)CC[C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)OO2
InChI
InChI=1S/C20H30O4/c1-13(2)19-10-11-20(24-23-19)14(12-19)6-7-15-17(3,16(21)22)8-5-9-18(15,20)4/h12-13,15H,5-11H2,1-4H3,(H,21,22)/t15-,17+,18-,19-,20+/m0/s1
InChIKey
OOHFJWCHEFCJDC-AXDKOMKPSA-N
Synonyms
NSC 406630
3H-3,10b-Ethanonaphtho(1,2-c)-1,2-dioxin-7-carboxylic acid, 5,6,6a,7,8,9,10,10a-octahydro-7,10a-dimethyl-3-(1-methylethyl)-
NSC406630
DTXSID00996515
FAA30935
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.21
TPSA
55.76
LogP / Solubility
WLOGP
4.49
MLOGP
3.97
XLogP3
3.8
Consensus LogP
4.09
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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