Methyl abiesolidate
TL;DR: Methyl abiesolidate (CAS 108195-55-7) is a chemical compound with molecular formula C31H48O4 and molecular weight 484.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
Also Known As: Methyl abiesolidate, methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate, Methyl (23R,25R)-3,4-seco-9beta-H-lanosta-4(28),7-dien-26,23-olid-3-oate, Methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-{(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl}-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
| Molecular Formula | C31H48O4 |
|---|---|
| Molecular Weight | 484.36 g/mol |
| LogP | 8.0 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 484.35526 |
| Heavy Atoms | 35 |
| Complexity | 904.0 |
Chemical Identifiers
| CAS Number | 108195-55-7 |
|---|---|
| SMILES | C[C@@H]1C[C@H](OC1=O)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@@H]4C3=CC[C@H]([C@]4(C)CCC(=O)OC)C(=C)C)C)C |
| InChIKey | IIPIWCJQGIFRHH-CVMHBQFTSA-N |
Product Overview
Methyl abiesolidate (CAS 108195-55-7), with molecular formula C31H48O4 and molecular weight 484.36 g/mol. IUPAC: methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate.
Chemical Property Profile of Methyl abiesolidate
Property Insights of Methyl abiesolidate
The XLogP value of 8.0 indicates that Methyl abiesolidate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Methyl abiesolidate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl abiesolidate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl abiesolidate?
The CAS number of Methyl abiesolidate is 108195-55-7.
What is the molecular formula of Methyl abiesolidate?
The molecular formula of Methyl abiesolidate is C31H48O4.
What is the molecular weight of Methyl abiesolidate?
The molecular weight of Methyl abiesolidate is 484.36 g/mol.
Where can I buy Methyl abiesolidate?
You can request a quote for Methyl abiesolidate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl abiesolidate?
Yes, KEHONG BIO provides custom synthesis services for Methyl abiesolidate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.