Candletoxin A
TL;DR: Candletoxin A (CAS 64854-99-5) is a chemical compound with molecular formula C35H44O9 and molecular weight 608.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate
Also Known As: Candletoxin A, CandletoxinA, Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, {8-[(acetyloxy)methyl]-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-12-yl}methyl 2-methylbutanoate, Benzeneacetic acid 3-(acetoxymethyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-[(2-methyl-1-oxobutoxy)methyl]-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester
| Molecular Formula | C35H44O9 |
|---|---|
| Molecular Weight | 608.30 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 136.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 12 |
| Exact Mass | 608.2985 |
| Heavy Atoms | 44 |
| Complexity | 1260.0 |
Chemical Identifiers
| CAS Number | 64854-99-5 |
|---|---|
| SMILES | CCC(C)C(=O)OCC1(C2C1(CC(C3(C2C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C |
| InChIKey | RWBRLONUEAWHRE-UHFFFAOYSA-N |
Product Overview
Candletoxin A (CAS 64854-99-5), with molecular formula C35H44O9 and molecular weight 608.30 g/mol. IUPAC: [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate.
Chemical Property Profile of Candletoxin A
Property Insights of Candletoxin A
The XLogP value of 3.6 indicates that Candletoxin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Candletoxin A. Following Lipinski's Rule of Five, Candletoxin A 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 Candletoxin A?
The CAS number of Candletoxin A is 64854-99-5.
What is the molecular formula of Candletoxin A?
The molecular formula of Candletoxin A is C35H44O9.
What is the molecular weight of Candletoxin A?
The molecular weight of Candletoxin A is 608.30 g/mol.
Where can I buy Candletoxin A?
You can request a quote for Candletoxin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Candletoxin A?
Yes, KEHONG BIO provides custom synthesis services for Candletoxin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.