2-Methylcyclohexanonhelveticosid
TL;DR: 2-Methylcyclohexanonhelveticosid (CAS 40279-44-5) is a chemical compound with molecular formula C36H52O9 and molecular weight 628.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,5S,10S,13R,14S,17R)-3-[(3aR,6R)-2',4-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Also Known As: 2-Methylcyclohexanonhelveticosid, FG 203, 2-Methylcyclohexanonhelveticosid [German], 5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(2-methylcyclohexylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3S,5S,10S,13R,14S,17R)-3-[(3aR,6R)-2',4-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
| Molecular Formula | C36H52O9 |
|---|---|
| Molecular Weight | 628.36 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 628.36115 |
| Heavy Atoms | 45 |
| Complexity | 1250.0 |
Chemical Identifiers
| CAS Number | 40279-44-5 |
|---|---|
| SMILES | CC1CCCCC12O[C@@H]3C(O[C@H](CC3O2)O[C@H]4CC[C@@]5(C6CC[C@@]7([C@H](CC[C@@]7(C6CC[C@@]5(C4)O)O)C8=CC(=O)OC8)C)C=O)C |
| InChIKey | URBSLDFGSZQQCW-JXCLTRMDSA-N |
Product Overview
2-Methylcyclohexanonhelveticosid (CAS 40279-44-5), with molecular formula C36H52O9 and molecular weight 628.36 g/mol. IUPAC: (3S,5S,10S,13R,14S,17R)-3-[(3aR,6R)-2',4-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.
Chemical Property Profile of 2-Methylcyclohexanonhelveticosid
Property Insights of 2-Methylcyclohexanonhelveticosid
The XLogP value of 3.3 indicates that 2-Methylcyclohexanonhelveticosid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Methylcyclohexanonhelveticosid. Following Lipinski's Rule of Five, 2-Methylcyclohexanonhelveticosid has 2 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 2-Methylcyclohexanonhelveticosid?
The CAS number of 2-Methylcyclohexanonhelveticosid is 40279-44-5.
What is the molecular formula of 2-Methylcyclohexanonhelveticosid?
The molecular formula of 2-Methylcyclohexanonhelveticosid is C36H52O9.
What is the molecular weight of 2-Methylcyclohexanonhelveticosid?
The molecular weight of 2-Methylcyclohexanonhelveticosid is 628.36 g/mol.
Where can I buy 2-Methylcyclohexanonhelveticosid?
You can request a quote for 2-Methylcyclohexanonhelveticosid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylcyclohexanonhelveticosid?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylcyclohexanonhelveticosid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.