3-O-Isobutyrylkinamycin C
TL;DR: 3-O-Isobutyrylkinamycin C (CAS 120901-48-6) is a chemical compound with molecular formula C28H26N2O11 and molecular weight 566.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,3S,4S)-1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate
Also Known As: 3-O-Isobutyrylkinamycin C, [(1S,3S,4S)-1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate, (1S,3S,4S)-1,2,4-tris(acetyloxy)-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate, 1,2,4-Tris(acetyloxy)-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate, Propanoic acid, 2-methyl-, 1,2,4-tris(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-7-hydroxy-3-methyl-6,11-dioxo-1H-benzo(b)carbazol-4-yl ester, (1S-(1alpha,2beta,3alpha,4alpha))-
| Molecular Formula | C28H26N2O11 |
|---|---|
| Molecular Weight | 566.15 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 188.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 566.1537 |
| Heavy Atoms | 41 |
| Complexity | 1210.0 |
Chemical Identifiers
| CAS Number | 120901-48-6 |
|---|---|
| SMILES | C[C@H]1C([C@H](C2=C([C@@]1(OC(=O)C)OC(=O)C(C)C)N(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)C#N)OC(=O)C)OC(=O)C |
| InChIKey | HBEPDPXCRYTVGE-UAVNIJPGSA-N |
Product Overview
3-O-Isobutyrylkinamycin C (CAS 120901-48-6), with molecular formula C28H26N2O11 and molecular weight 566.15 g/mol. IUPAC: [(1S,3S,4S)-1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate.
Chemical Property Profile of 3-O-Isobutyrylkinamycin C
Property Insights of 3-O-Isobutyrylkinamycin C
The XLogP value of 3.1 indicates that 3-O-Isobutyrylkinamycin C is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 188.0 Ų indicates high polarity, suggesting 3-O-Isobutyrylkinamycin C may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-O-Isobutyrylkinamycin C has 1 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-O-Isobutyrylkinamycin C?
The CAS number of 3-O-Isobutyrylkinamycin C is 120901-48-6.
What is the molecular formula of 3-O-Isobutyrylkinamycin C?
The molecular formula of 3-O-Isobutyrylkinamycin C is C28H26N2O11.
What is the molecular weight of 3-O-Isobutyrylkinamycin C?
The molecular weight of 3-O-Isobutyrylkinamycin C is 566.15 g/mol.
Where can I buy 3-O-Isobutyrylkinamycin C?
You can request a quote for 3-O-Isobutyrylkinamycin C directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-O-Isobutyrylkinamycin C?
Yes, KEHONG BIO provides custom synthesis services for 3-O-Isobutyrylkinamycin C and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.