Simaomicin alpha
TL;DR: Simaomicin alpha (CAS 100157-22-0) is a chemical compound with molecular formula C28H25NO10 and molecular weight 535.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,7,10,28-tetrahydroxy-14-methoxy-24,25-dimethyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
Also Known As: Simaomicin alpha, Simaomicin, LL D42067alpha, LL-D42067alpha, 3,7,10,28-tetrahydroxy-14-methoxy-24,25-dimethyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
| Molecular Formula | C28H25NO10 |
|---|---|
| Molecular Weight | 535.15 g/mol |
| LogP | 2.86442 |
| Topological Polar Surface Area | 160.82 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 1 |
| Exact Mass | 535.1478 |
| Heavy Atoms | 39 |
| Complexity | 1885.3279 |
Chemical Identifiers
| CAS Number | 100157-22-0 |
|---|---|
| SMILES | CC1=CC2=C(C(=C3C4=C2OCOC4CC5=C3C(=C6C(=C5OC)OC7=C(C6=O)C(CCC7O)O)O)O)C(=O)N1C |
Product Overview
Simaomicin alpha (CAS 100157-22-0), with molecular formula C28H25NO10 and molecular weight 535.15 g/mol. IUPAC: 3,7,10,28-tetrahydroxy-14-methoxy-24,25-dimethyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione.
Chemical Property Profile of Simaomicin alpha
Property Insights of Simaomicin alpha
The XLogP value of 2.86442 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Simaomicin alpha. The TPSA of 160.82 Ų indicates high polarity, suggesting Simaomicin alpha may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Simaomicin alpha has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Simaomicin alpha?
The CAS number of Simaomicin alpha is 100157-22-0.
What is the molecular formula of Simaomicin alpha?
The molecular formula of Simaomicin alpha is C28H25NO10.
What is the molecular weight of Simaomicin alpha?
The molecular weight of Simaomicin alpha is 535.15 g/mol.
Where can I buy Simaomicin alpha?
You can request a quote for Simaomicin alpha directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simaomicin alpha?
Yes, KEHONG BIO provides custom synthesis services for Simaomicin alpha and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.