Thevetin B
TL;DR: Thevetin B (CAS 27127-79-3) is a chemical compound with molecular formula C42H66O18 and molecular weight 858.42 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: Thevetin B, Thevetin, KST-1A3832, KST-1A3833, (3
| Molecular Formula | C42H66O18 |
|---|---|
| Molecular Weight | 858.42 g/mol |
| LogP | -1.6 |
| Topological Polar Surface Area | 273.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 10 |
| Exact Mass | 858.4249 |
| Heavy Atoms | 60 |
| Complexity | 1570.0 |
Chemical Identifiers
| CAS Number | 27127-79-3 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H](C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| InChIKey | GZVMBXDQUQRICT-JRNROVQFSA-N |
Product Overview
Thevetin B (CAS 27127-79-3), with molecular formula C42H66O18 and molecular weight 858.42 g/mol. IUPAC: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
Chemical Property Profile of Thevetin B
Property Insights of Thevetin B
The XLogP value of -1.6 indicates that Thevetin B is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 273.0 Ų indicates high polarity, suggesting Thevetin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thevetin B has 9 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thevetin B?
The CAS number of Thevetin B is 27127-79-3.
What is the molecular formula of Thevetin B?
The molecular formula of Thevetin B is C42H66O18.
What is the molecular weight of Thevetin B?
The molecular weight of Thevetin B is 858.42 g/mol.
Where can I buy Thevetin B?
You can request a quote for Thevetin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thevetin B?
Yes, KEHONG BIO provides custom synthesis services for Thevetin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.