Rotundioside B
TL;DR: Rotundioside B (CAS 99633-18-8) is a chemical compound with molecular formula C54H87O26S- and molecular weight 1183.52 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate
Also Known As: Rotundioside B, [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate, ((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-((2S,3R,4S,5S,6R)-6-(((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl)oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) sulfate, [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate, beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-1-O-[28-oxo-3beta-(sulfonatooxy)olean-12-en-28-yl]-beta-D-glucopyranose
| Molecular Formula | C54H87O26S- |
|---|---|
| Molecular Weight | 1183.52 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 429.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 26 |
| Rotatable Bonds | 14 |
| Exact Mass | 1183.5206 |
| Heavy Atoms | 81 |
| Complexity | 2360.0 |
Chemical Identifiers
| CAS Number | 99633-18-8 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C)C)(C)C)OS(=O)(=O)[O-] |
| InChIKey | ZUXZMGHPLSOYHC-JYJHDFCMSA-M |
Product Overview
Rotundioside B (CAS 99633-18-8), with molecular formula C54H87O26S- and molecular weight 1183.52 g/mol. IUPAC: [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate.
Chemical Property Profile of Rotundioside B
Property Insights of Rotundioside B
The XLogP value of -0.7 indicates that Rotundioside B is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 429.0 Ų indicates high polarity, suggesting Rotundioside B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Rotundioside B 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 Rotundioside B?
The CAS number of Rotundioside B is 99633-18-8.
What is the molecular formula of Rotundioside B?
The molecular formula of Rotundioside B is C54H87O26S-.
What is the molecular weight of Rotundioside B?
The molecular weight of Rotundioside B is 1183.52 g/mol.
Where can I buy Rotundioside B?
You can request a quote for Rotundioside B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Rotundioside B?
Yes, KEHONG BIO provides custom synthesis services for Rotundioside B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.