Calendulozide B
TL;DR: Calendulozide B (CAS 34381-98-1) is a chemical compound with molecular formula C48H78O18 and molecular weight 942.52 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Also Known As: Calendulozide B, Calenduloside B, Olean-12-en-28-oic acid, 3-((4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy), alpha-D-glucopyranosyl ester, (3-beta)-, Olean-12-en-28-oic acid, 3-((4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy)-, alpha-D-glucopyranosyl ester, (3beta)-, BRN 1677294
| Molecular Formula | C48H78O18 |
|---|---|
| Molecular Weight | 942.52 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 295.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 10 |
| Exact Mass | 942.5188 |
| Heavy Atoms | 66 |
| Complexity | 1800.0 |
Chemical Identifiers
| CAS Number | 34381-98-1 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C(C1CC[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)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O |
| InChIKey | NAIMCEFAGOEXSH-PWVHTFILSA-N |
Product Overview
Calendulozide B (CAS 34381-98-1), with molecular formula C48H78O18 and molecular weight 942.52 g/mol. IUPAC: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
Chemical Property Profile of Calendulozide B
Property Insights of Calendulozide B
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Calendulozide B. The TPSA of 295.0 Ų indicates high polarity, suggesting Calendulozide B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Calendulozide B has 11 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 Calendulozide B?
The CAS number of Calendulozide B is 34381-98-1.
What is the molecular formula of Calendulozide B?
The molecular formula of Calendulozide B is C48H78O18.
What is the molecular weight of Calendulozide B?
The molecular weight of Calendulozide B is 942.52 g/mol.
Where can I buy Calendulozide B?
You can request a quote for Calendulozide B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Calendulozide B?
Yes, KEHONG BIO provides custom synthesis services for Calendulozide B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.