Spectinabilin
TL;DR: Spectinabilin (CAS 59795-94-7) is a chemical compound with molecular formula C28H31NO6 and molecular weight 477.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methoxy-3,5-dimethyl-6-[4-[2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one
Also Known As: Spectinabilin, NEOAUREOTHIN, NCI60_002077, (+)-2-Methoxy-3,5-dimethyl-6-[4-[7-(4-nitrophenyl)-2,4,6-trimethyl-2,4,6-heptatrienylidene]tetrahydrofuran-2-yl]-4H-pyran-4-one, 2-methoxy-3,5-dimethyl-6-[4-[2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one
| Molecular Formula | C28H31NO6 |
|---|---|
| Molecular Weight | 477.22 g/mol |
| LogP | 6.2 |
| Topological Polar Surface Area | 90.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 477.21515 |
| Heavy Atoms | 35 |
| Complexity | 1040.0 |
Chemical Identifiers
| CAS Number | 59795-94-7 |
|---|---|
| SMILES | CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=CC(=CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C)C)C)CO2 |
| InChIKey | IZICQJAGBLBAMJ-UHFFFAOYSA-N |
Product Overview
Spectinabilin (CAS 59795-94-7), with molecular formula C28H31NO6 and molecular weight 477.22 g/mol. IUPAC: 2-methoxy-3,5-dimethyl-6-[4-[2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one.
Chemical Property Profile of Spectinabilin
Property Insights of Spectinabilin
The XLogP value of 6.2 indicates that Spectinabilin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Spectinabilin. Following Lipinski's Rule of Five, Spectinabilin has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Spectinabilin?
The CAS number of Spectinabilin is 59795-94-7.
What is the molecular formula of Spectinabilin?
The molecular formula of Spectinabilin is C28H31NO6.
What is the molecular weight of Spectinabilin?
The molecular weight of Spectinabilin is 477.22 g/mol.
Where can I buy Spectinabilin?
You can request a quote for Spectinabilin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Spectinabilin?
Yes, KEHONG BIO provides custom synthesis services for Spectinabilin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.