theasaponin E1
TL;DR: theasaponin E1 (CAS 220114-28-3) is a chemical compound with molecular formula C59H90O27 and molecular weight 1230.57 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Also Known As: theasaponin E1, HY-N11709, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid, 21-O-angeloyl-22-O-acetyltheasapogenol E 3-O-(beta-D-galactopyranosyl(1-->2))(beta-D-xylopyranosyl(1-->2)-alpha-L - arabinopyranosyl (1-->3))-beta-D-glucopyranosiduronic acid
| Molecular Formula | C59H90O27 |
|---|---|
| Molecular Weight | 1230.57 g/mol |
| LogP | -2.0121 |
| Topological Polar Surface Area | 423.57 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 26 |
| Rotatable Bonds | 15 |
| Exact Mass | 1230.5669 |
| Heavy Atoms | 86 |
| Complexity | 2546.698 |
Chemical Identifiers
| CAS Number | 220114-28-3 |
|---|---|
| SMILES | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C |
Product Overview
theasaponin E1 (CAS 220114-28-3), with molecular formula C59H90O27 and molecular weight 1230.57 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
Chemical Property Profile of theasaponin E1
Property Insights of theasaponin E1
The XLogP value of -2.0121 indicates that theasaponin E1 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 423.57 Ų indicates high polarity, suggesting theasaponin E1 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, theasaponin E1 has 13 hydrogen bond donor(s) and 26 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of theasaponin E1?
The CAS number of theasaponin E1 is 220114-28-3.
What is the molecular formula of theasaponin E1?
The molecular formula of theasaponin E1 is C59H90O27.
What is the molecular weight of theasaponin E1?
The molecular weight of theasaponin E1 is 1230.57 g/mol.
Where can I buy theasaponin E1?
You can request a quote for theasaponin E1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for theasaponin E1?
Yes, KEHONG BIO provides custom synthesis services for theasaponin E1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.