SQ 31945
TL;DR: SQ 31945 (CAS 135690-31-2) is a chemical compound with molecular formula C23H38O9 and molecular weight 458.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,5S)-7-[(1S,2R,3R,4S,6R,8S,8aR)-3,4,6-trihydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Also Known As: SQ 31945, SQ 31,945, (3S,5S)-7-[(1S,2R,3R,4S,6R,8S,8aR)-3,4,6-trihydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid, (3R,5R)-7-[(1S,2R,3R,4S,6R,8S,8aR)-3,4,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoicacid, (3S,5S)-3,5-dihydroxy-7-{(1S,2R,3R,4S,6R,8S,8aR)-3,4,6-trihydroxy-2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl}heptanoic acid
| Molecular Formula | C23H38O9 |
|---|---|
| Molecular Weight | 458.25 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 165.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Exact Mass | 458.2516 |
| Heavy Atoms | 32 |
| Complexity | 678.0 |
Chemical Identifiers
| CAS Number | 135690-31-2 |
|---|---|
| SMILES | CCC(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H]([C@H]([C@H]2O)O)C)CC[C@@H](C[C@@H](CC(=O)O)O)O)O |
| InChIKey | BVWLCXJEPYNBRS-DJMRDGBJSA-N |
Product Overview
SQ 31945 (CAS 135690-31-2), with molecular formula C23H38O9 and molecular weight 458.25 g/mol. IUPAC: (3S,5S)-7-[(1S,2R,3R,4S,6R,8S,8aR)-3,4,6-trihydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
Chemical Property Profile of SQ 31945
Property Insights of SQ 31945
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for SQ 31945. The TPSA of 165.0 Ų indicates high polarity, suggesting SQ 31945 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, SQ 31945 has 6 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 SQ 31945?
The CAS number of SQ 31945 is 135690-31-2.
What is the molecular formula of SQ 31945?
The molecular formula of SQ 31945 is C23H38O9.
What is the molecular weight of SQ 31945?
The molecular weight of SQ 31945 is 458.25 g/mol.
Where can I buy SQ 31945?
You can request a quote for SQ 31945 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for SQ 31945?
Yes, KEHONG BIO provides custom synthesis services for SQ 31945 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.