Officinalisnin I
TL;DR: Officinalisnin I (CAS 57944-18-0) is a chemical compound with molecular formula C45H76O19 and molecular weight 920.50 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R,4S,5S,6R)-2-[4-[(4S,6R,7S,8R,9S,13S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Officinalisnin I, Officinalisinin I, (2R,3R,4S,5S,6R)-2-[4-[(4S,6R,7S,8R,9S,13S)-16-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Molecular Formula | C45H76O19 |
|---|---|
| Molecular Weight | 920.50 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 307.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 13 |
| Exact Mass | 920.4981 |
| Heavy Atoms | 64 |
| Complexity | 1560.0 |
Chemical Identifiers
| CAS Number | 57944-18-0 |
|---|---|
| SMILES | C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CCC5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| InChIKey | SORUXVRKWOHYEO-VZVPSRPGSA-N |
Product Overview
Officinalisnin I (CAS 57944-18-0), with molecular formula C45H76O19 and molecular weight 920.50 g/mol. IUPAC: (2R,3R,4S,5S,6R)-2-[4-[(4S,6R,7S,8R,9S,13S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
Chemical Property Profile of Officinalisnin I
Property Insights of Officinalisnin I
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Officinalisnin I. The TPSA of 307.0 Ų indicates high polarity, suggesting Officinalisnin I may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Officinalisnin I has 12 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Officinalisnin I?
The CAS number of Officinalisnin I is 57944-18-0.
What is the molecular formula of Officinalisnin I?
The molecular formula of Officinalisnin I is C45H76O19.
What is the molecular weight of Officinalisnin I?
The molecular weight of Officinalisnin I is 920.50 g/mol.
Where can I buy Officinalisnin I?
You can request a quote for Officinalisnin I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Officinalisnin I?
Yes, KEHONG BIO provides custom synthesis services for Officinalisnin I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.