Sitoindoside II
TL;DR: Sitoindoside II (CAS 53657-29-7) is a chemical compound with molecular formula C53H92O7 and molecular weight 840.68 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,5S)-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 (Z)-octadec-9-enoate
Also Known As: Sitoindoside II, beta-Sitosterol 3-O-(6-O-oleoyl)-beta-D-glucopyranoside, [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-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 (Z)-octadec-9-enoate, beta-D-Glucopyranoside, (3beta)-stigmast-5-en-3-yl, 6-(9-octadecenoate), (Z)-
| Molecular Formula | C53H92O7 |
|---|---|
| Molecular Weight | 840.68 g/mol |
| LogP | 12.4374 |
| Topological Polar Surface Area | 105.45 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 25 |
| Exact Mass | 840.6843 |
| Heavy Atoms | 60 |
| Complexity | 1327.7948 |
Chemical Identifiers
| CAS Number | 53657-29-7 |
|---|---|
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=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 II (CAS 53657-29-7), with molecular formula C53H92O7 and molecular weight 840.68 g/mol. IUPAC: [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-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 (Z)-octadec-9-enoate.
Chemical Property Profile of Sitoindoside II
Property Insights of Sitoindoside II
The XLogP value of 12.4374 indicates that Sitoindoside II 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 II. Following Lipinski's Rule of Five, Sitoindoside II 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 II?
The CAS number of Sitoindoside II is 53657-29-7.
What is the molecular formula of Sitoindoside II?
The molecular formula of Sitoindoside II is C53H92O7.
What is the molecular weight of Sitoindoside II?
The molecular weight of Sitoindoside II is 840.68 g/mol.
Where can I buy Sitoindoside II?
You can request a quote for Sitoindoside II directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sitoindoside II?
Yes, KEHONG BIO provides custom synthesis services for Sitoindoside II and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.