CAS RN: 117620-72-1
16-Oxocleroda-3,13E-dien-15-oic acid
Product Availability
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250607 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS117620-72-1
- Purity/Analytical Methods: >99.0%
117620-72-1 / (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid
16-Oxocleroda-3,13E-dien-15-oic acid | (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid | orb1683872
Basic Information
CAS
117620-72-1
Multi CAS
Yes
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C\C(=O)O)/C=O)CCC=C2C)C
InChI
InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12+/t15-,17+,19+,20+/m1/s1
InChIKey
LUZARHTWSOXFLP-HEZUFYQYSA-N
Synonyms
16-Oxocleroda-3,13E-dien-15-oic acid
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid
orb1683872
CHEMBL1079774
AKOS040760952
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
92.11
TPSA
54.37
LogP / Solubility
WLOGP
4.78
MLOGP
4.22
XLogP3
4.8
Consensus LogP
4.6
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble
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)
-1.27
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
4.5
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