Xysmalorin
TL;DR: Xysmalorin (CAS 3626-67-3) is a chemical compound with molecular formula C35H52O14 and molecular weight 696.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3S,8R,9S,10R,13R,14S,17R)-3-[(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-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: Xysmalorin, KST-1A4240, 3-[(3S,8R,9S,10R,13R,14S,17R)-3-[(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-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, (3, A)-3-{[2-o-(
| Molecular Formula | C35H52O14 |
|---|---|
| Molecular Weight | 696.34 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 225.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 696.3357 |
| Heavy Atoms | 49 |
| Complexity | 1320.0 |
Chemical Identifiers
| CAS Number | 3626-67-3 |
|---|---|
| SMILES | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)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 |
| InChIKey | BPYRVOCFRMKMIP-VNHOZMEZSA-N |
Product Overview
Xysmalorin (CAS 3626-67-3), with molecular formula C35H52O14 and molecular weight 696.34 g/mol. IUPAC: 3-[(3S,8R,9S,10R,13R,14S,17R)-3-[(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-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
Chemical Property Profile of Xysmalorin
Property Insights of Xysmalorin
The XLogP value of -0.7 indicates that Xysmalorin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 225.0 Ų indicates high polarity, suggesting Xysmalorin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Xysmalorin has 8 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Xysmalorin?
The CAS number of Xysmalorin is 3626-67-3.
What is the molecular formula of Xysmalorin?
The molecular formula of Xysmalorin is C35H52O14.
What is the molecular weight of Xysmalorin?
The molecular weight of Xysmalorin is 696.34 g/mol.
Where can I buy Xysmalorin?
You can request a quote for Xysmalorin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Xysmalorin?
Yes, KEHONG BIO provides custom synthesis services for Xysmalorin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.