Sitoindoside I
TL;DR: Sitoindoside I (CAS 18749-71-8) is a chemical compound with molecular formula C51H90O7 and molecular weight 814.67 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Also Known As: Sitoindoside I, ASGlu, daucosterol palmitate, Epitope ID:534866, Esterified Steryl Glucosides
| Molecular Formula | C51H90O7 |
|---|---|
| Molecular Weight | 814.67 g/mol |
| LogP | 11.8812 |
| Topological Polar Surface Area | 105.45 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 24 |
| Exact Mass | 814.66864 |
| Heavy Atoms | 58 |
| Complexity | 1251.0804 |
Chemical Identifiers
| CAS Number | 18749-71-8 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O |
Product Overview
Sitoindoside I (CAS 18749-71-8), with molecular formula C51H90O7 and molecular weight 814.67 g/mol. IUPAC: [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate.
Chemical Property Profile of Sitoindoside I
Property Insights of Sitoindoside I
The XLogP value of 11.8812 indicates that Sitoindoside I is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.45 Ų falls within the moderate polarity range, balancing permeability and solubility for Sitoindoside I. Following Lipinski's Rule of Five, Sitoindoside I has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Sitoindoside I?
The CAS number of Sitoindoside I is 18749-71-8.
What is the molecular formula of Sitoindoside I?
The molecular formula of Sitoindoside I is C51H90O7.
What is the molecular weight of Sitoindoside I?
The molecular weight of Sitoindoside I is 814.67 g/mol.
Where can I buy Sitoindoside I?
You can request a quote for Sitoindoside I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sitoindoside I?
Yes, KEHONG BIO provides custom synthesis services for Sitoindoside I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.