Phytolaccasaponin B
TL;DR: Phytolaccasaponin B (CAS 60820-94-2) is a chemical compound with molecular formula C36H56O11 and molecular weight 664.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Also Known As: Phytolaccoside B, Esculentoside B, Phytolaccasaponin B, Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-(beta-D-xylopyranosyloxy)-, 29-methyl ester, (2-beta,3-beta,4-alpha,20-beta)-, (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Molecular Formula | C36H56O11 |
|---|---|
| Molecular Weight | 664.38 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 183.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 664.38226 |
| Heavy Atoms | 47 |
| Complexity | 1300.0 |
Chemical Identifiers
| CAS Number | 60820-94-2 |
|---|---|
| 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](CO6)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC |
| InChIKey | SFZVDNKTWPZIJG-UQKHHTMJSA-N |
Product Overview
Phytolaccasaponin B (CAS 60820-94-2), with molecular formula C36H56O11 and molecular weight 664.38 g/mol. IUPAC: (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
Chemical Property Profile of Phytolaccasaponin B
Property Insights of Phytolaccasaponin B
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phytolaccasaponin B. The TPSA of 183.0 Ų indicates high polarity, suggesting Phytolaccasaponin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Phytolaccasaponin B has 6 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Phytolaccasaponin B?
The CAS number of Phytolaccasaponin B is 60820-94-2.
What is the molecular formula of Phytolaccasaponin B?
The molecular formula of Phytolaccasaponin B is C36H56O11.
What is the molecular weight of Phytolaccasaponin B?
The molecular weight of Phytolaccasaponin B is 664.38 g/mol.
Where can I buy Phytolaccasaponin B?
You can request a quote for Phytolaccasaponin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phytolaccasaponin B?
Yes, KEHONG BIO provides custom synthesis services for Phytolaccasaponin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.