Simarolide
TL;DR: Simarolide (CAS 1260-58-8) is a chemical compound with molecular formula C27H36O9 and molecular weight 504.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
Also Known As: (2beta,3beta,4alpha)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid, [(1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate, 2-Hydroxy-1,16-dioxo-13-(5-oxooxolane-3-carbonyl)picrasan-11-yl acetate, 24-Nor-16,17-secocholane-16,23-dioic acid, 11-(acetyloxy)-2,7,21-trihydroxy-4,8-dimethyl-1,17-dioxo-, gamma-lactone delta-lactone, (2alpha,4alpha,5alpha,7alpha,11alpha,13alpha,14beta,20R)-, 2alpha-Hydroxy-1,16-dioxo-13-[(3R)-5-oxooxolane-3-carbonyl]picrasan-11alpha-yl acetate
| Molecular Formula | C27H36O9 |
|---|---|
| Molecular Weight | 504.24 g/mol |
| LogP | 2.0105 |
| Topological Polar Surface Area | 133.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 504.23593 |
| Heavy Atoms | 36 |
| Complexity | 1036.2617 |
Chemical Identifiers
| CAS Number | 1260-58-8 |
|---|---|
| SMILES | C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@H]5CC(=O)OC5)OC(=O)C)C)C)O |
Product Overview
Simarolide (CAS 1260-58-8), with molecular formula C27H36O9 and molecular weight 504.24 g/mol. IUPAC: [(1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate.
Chemical Property Profile of Simarolide
Property Insights of Simarolide
The XLogP value of 2.0105 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Simarolide. The TPSA of 133.27 Ų falls within the moderate polarity range, balancing permeability and solubility for Simarolide. Following Lipinski's Rule of Five, Simarolide has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Simarolide?
The CAS number of Simarolide is 1260-58-8.
What is the molecular formula of Simarolide?
The molecular formula of Simarolide is C27H36O9.
What is the molecular weight of Simarolide?
The molecular weight of Simarolide is 504.24 g/mol.
Where can I buy Simarolide?
You can request a quote for Simarolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simarolide?
Yes, KEHONG BIO provides custom synthesis services for Simarolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.