Neopetasin
TL;DR: Neopetasin (CAS 70387-53-0) is a chemical compound with molecular formula C20H28O3 and molecular weight 316.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
Also Known As: Neopetasin, Angeloylneopetasol, Neopetasol angelate, [(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (1R,2R,7R,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-
| Molecular Formula | C20H28O3 |
|---|---|
| Molecular Weight | 316.20 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 316.20386 |
| Heavy Atoms | 23 |
| Complexity | 596.0 |
Chemical Identifiers
| CAS Number | 70387-53-0 |
|---|---|
| SMILES | CC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)[C@H](C[C@@]2([C@H]1C)C)C(=C)C |
| InChIKey | ISTBXSFGFOYLTM-JYJIFUJCSA-N |
Product Overview
Neopetasin (CAS 70387-53-0), with molecular formula C20H28O3 and molecular weight 316.20 g/mol. IUPAC: [(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate.
Chemical Property Profile of Neopetasin
Property Insights of Neopetasin
The XLogP value of 4.6 indicates that Neopetasin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, Neopetasin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Neopetasin has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Neopetasin?
The CAS number of Neopetasin is 70387-53-0.
What is the molecular formula of Neopetasin?
The molecular formula of Neopetasin is C20H28O3.
What is the molecular weight of Neopetasin?
The molecular weight of Neopetasin is 316.20 g/mol.
Where can I buy Neopetasin?
You can request a quote for Neopetasin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Neopetasin?
Yes, KEHONG BIO provides custom synthesis services for Neopetasin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.