Semduramicin
TL;DR: Semduramicin (CAS 114948-49-1) is a chemical compound with molecular formula C45H76O16 and molecular weight 872.51 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid
Also Known As: Semduramicin, KST-1A9934, {(2r,3s,4s,5r,6s)-2,4-dihydroxy-6-[(1r)-1-{(2s,5r,7s,8r,9s)-9-hydroxy-2-[(2s,2'r,3's,5r,5'r)-5'-[(2s,3s,5r,6s)-6-hydroxy-3,5,6-trimethyltetrahydro-2h-pyran-2-yl]-3'-{[(2s,5s,6r)-5-methoxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}-2-methyloctahydro-2,2'-bifuran-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl}ethyl]-5-methoxy-3-methyltetrahydro-2h-pyran-2-yl}acetic acid(non-preferred name)
| Molecular Formula | C45H76O16 |
|---|---|
| Molecular Weight | 872.51 g/mol |
| LogP | 4.0379 |
| Topological Polar Surface Area | 210.52 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 11 |
| Exact Mass | 872.51337 |
| Heavy Atoms | 61 |
| Complexity | 1534.5408 |
Chemical Identifiers
| CAS Number | 114948-49-1 |
|---|---|
| SMILES | C[C@H]1C[C@H]([C@@](O[C@@H]1C2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]6[C@@H]([C@H]([C@@H]([C@](O6)(CC(=O)O)O)C)O)OC)C)O)C)C)O[C@H]7CC[C@@H]([C@H](O7)C)OC)(C)O)C |
Product Overview
Semduramicin (CAS 114948-49-1), with molecular formula C45H76O16 and molecular weight 872.51 g/mol. IUPAC: 2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid.
Chemical Property Profile of Semduramicin
Property Insights of Semduramicin
The XLogP value of 4.0379 indicates that Semduramicin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 210.52 Ų indicates high polarity, suggesting Semduramicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Semduramicin has 5 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Semduramicin?
The CAS number of Semduramicin is 114948-49-1.
What is the molecular formula of Semduramicin?
The molecular formula of Semduramicin is C45H76O16.
What is the molecular weight of Semduramicin?
The molecular weight of Semduramicin is 872.51 g/mol.
Where can I buy Semduramicin?
You can request a quote for Semduramicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Semduramicin?
Yes, KEHONG BIO provides custom synthesis services for Semduramicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.