Esculentoside I
TL;DR: Esculentoside I (CAS 141890-70-2) is a chemical compound with molecular formula C49H78O22 and molecular weight 1018.50 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Also Known As: Esculentoside I, 3-O-(Glucopyranosyl-(1-4)-glucopyranosyl)-28-O-glucopyranosylphytolaccagenin, 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate, Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2,23-dihydroxy-, 28-beta-D-glucopyranosyl 29-methyl ester, (2beta,3beta,4alpha,20beta)-
| Molecular Formula | C49H78O22 |
|---|---|
| Molecular Weight | 1018.50 g/mol |
| LogP | -1.6 |
| Topological Polar Surface Area | 362.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 13 |
| Exact Mass | 1018.4985 |
| Heavy Atoms | 71 |
| Complexity | 1980.0 |
Chemical Identifiers
| CAS Number | 141890-70-2 |
|---|---|
| SMILES | C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC |
| InChIKey | RVFKKJWNOMAQID-FIDPECDTSA-N |
Product Overview
Esculentoside I (CAS 141890-70-2), with molecular formula C49H78O22 and molecular weight 1018.50 g/mol. IUPAC: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate.
Chemical Property Profile of Esculentoside I
Property Insights of Esculentoside I
The XLogP value of -1.6 indicates that Esculentoside I is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 362.0 Ų indicates high polarity, suggesting Esculentoside I may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Esculentoside I has 13 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Esculentoside I?
The CAS number of Esculentoside I is 141890-70-2.
What is the molecular formula of Esculentoside I?
The molecular formula of Esculentoside I is C49H78O22.
What is the molecular weight of Esculentoside I?
The molecular weight of Esculentoside I is 1018.50 g/mol.
Where can I buy Esculentoside I?
You can request a quote for Esculentoside I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Esculentoside I?
Yes, KEHONG BIO provides custom synthesis services for Esculentoside I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.