Daphnetoxin
TL;DR: Daphnetoxin (CAS 28164-88-7) is a chemical compound with molecular formula C27H30O8 and molecular weight 482.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Also Known As: Daphnetoxin, Genkwanine VIII, KST-1A3500, (2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
| Molecular Formula | C27H30O8 |
|---|---|
| Molecular Weight | 482.19 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 482.19406 |
| Heavy Atoms | 35 |
| Complexity | 1050.0 |
Chemical Identifiers
| CAS Number | 28164-88-7 |
|---|---|
| SMILES | C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C |
| InChIKey | LGEROVMQYFTBDI-FFIGBMOQSA-N |
Product Overview
Daphnetoxin (CAS 28164-88-7), with molecular formula C27H30O8 and molecular weight 482.19 g/mol. IUPAC: (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one.
Chemical Property Profile of Daphnetoxin
Property Insights of Daphnetoxin
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Daphnetoxin. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Daphnetoxin. Following Lipinski's Rule of Five, Daphnetoxin has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Daphnetoxin?
The CAS number of Daphnetoxin is 28164-88-7.
What is the molecular formula of Daphnetoxin?
The molecular formula of Daphnetoxin is C27H30O8.
What is the molecular weight of Daphnetoxin?
The molecular weight of Daphnetoxin is 482.19 g/mol.
Where can I buy Daphnetoxin?
You can request a quote for Daphnetoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Daphnetoxin?
Yes, KEHONG BIO provides custom synthesis services for Daphnetoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.