Emicymarin
TL;DR: Emicymarin (CAS 514-42-1) is a chemical compound with molecular formula C30H46O9 and molecular weight 550.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: Emicymarin, Periplogenin-D-digitalosid, Periplogenin-D-digitalosid [German], 4-18-00-02440 (Beilstein Handbook Reference), 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Molecular Formula | C30H46O9 |
|---|---|
| Molecular Weight | 550.31 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 550.3142 |
| Heavy Atoms | 39 |
| Complexity | 1020.0 |
Chemical Identifiers
| CAS Number | 514-42-1 |
|---|---|
| SMILES | CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O |
| InChIKey | MABTYQWWFMMYTE-WQRGQTCUSA-N |
Product Overview
Emicymarin (CAS 514-42-1), with molecular formula C30H46O9 and molecular weight 550.31 g/mol. IUPAC: 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
Chemical Property Profile of Emicymarin
Property Insights of Emicymarin
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Emicymarin. The TPSA of 135.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Emicymarin. Following Lipinski's Rule of Five, Emicymarin has 4 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 Emicymarin?
The CAS number of Emicymarin is 514-42-1.
What is the molecular formula of Emicymarin?
The molecular formula of Emicymarin is C30H46O9.
What is the molecular weight of Emicymarin?
The molecular weight of Emicymarin is 550.31 g/mol.
Where can I buy Emicymarin?
You can request a quote for Emicymarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Emicymarin?
Yes, KEHONG BIO provides custom synthesis services for Emicymarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.