Gitoxin, 3',3''-diacetate
TL;DR: Gitoxin, 3',3''-diacetate (CAS 23476-74-6) is a chemical compound with molecular formula C45H68O16 and molecular weight 864.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
Also Known As: Diacetylgitoxin gamma,delta, Gitoxin, 3',3''-diacetate, KST-1A2969, (3, A,5
| Molecular Formula | C45H68O16 |
|---|---|
| Molecular Weight | 864.45 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 215.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 11 |
| Exact Mass | 864.45074 |
| Heavy Atoms | 61 |
| Complexity | 1670.0 |
Chemical Identifiers
| CAS Number | 23476-74-6 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2OC(=O)C)O[C@@H]3[C@H](O[C@@H](C[C@@H]3OC(=O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O |
| InChIKey | ZVNJWBWFCJNGFM-HSFSOFARSA-N |
Product Overview
Gitoxin, 3',3''-diacetate (CAS 23476-74-6), with molecular formula C45H68O16 and molecular weight 864.45 g/mol. IUPAC: [(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Gitoxin, 3',3''-diacetate
Property Insights of Gitoxin, 3',3''-diacetate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Gitoxin, 3',3''-diacetate. The TPSA of 215.0 Ų indicates high polarity, suggesting Gitoxin, 3',3''-diacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gitoxin, 3',3''-diacetate has 4 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gitoxin, 3',3''-diacetate?
The CAS number of Gitoxin, 3',3''-diacetate is 23476-74-6.
What is the molecular formula of Gitoxin, 3',3''-diacetate?
The molecular formula of Gitoxin, 3',3''-diacetate is C45H68O16.
What is the molecular weight of Gitoxin, 3',3''-diacetate?
The molecular weight of Gitoxin, 3',3''-diacetate is 864.45 g/mol.
Where can I buy Gitoxin, 3',3''-diacetate?
You can request a quote for Gitoxin, 3',3''-diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gitoxin, 3',3''-diacetate?
Yes, KEHONG BIO provides custom synthesis services for Gitoxin, 3',3''-diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.