Chetoseminudin A
TL;DR: Chetoseminudin A (CAS 658711-86-5) is a chemical compound with molecular formula C31H30N6O6S5 and molecular weight 742.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
Also Known As: Chetoseminudin A, (1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione, (1S,3S,11R,14S)-14-(hydroxymethyl)-3-(3-(((1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo(2.2.2)octan-1-yl)methyl)indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo(12.3.2.01,12.03,11.04,9)nonadeca-4,6,8-triene-13,18-dione, (4S,6aR,11bS,12aS)-4-(hydroxymethyl)-11b-(3-{[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-14-methyl-6a,7,11b,12-tetrahydro-4,12a-, (4S,6aR,11bS,12aS)-4-(Hydroxymethyl)-11b-(3-{[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}-1H-indol-1-yl)-14-methyl-6a,7,11b,12-tetrahydro-4,12a-(epiminomethano)[1,2,3,5]trithiazepino[5',4':1,5]pyrrolo[2,3-b]indole-5,13(4H)-dione
| Molecular Formula | C31H30N6O6S5 |
|---|---|
| Molecular Weight | 742.08 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 265.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 5 |
| Exact Mass | 742.08307 |
| Heavy Atoms | 48 |
| Complexity | 1480.0 |
Chemical Identifiers
| CAS Number | 658711-86-5 |
|---|---|
| SMILES | CN1C(=O)[C@]2(N(C(=O)[C@@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SSS8)CO)C)C)CO |
| InChIKey | DIUIQJFZKRAGBZ-YWZWRZHGSA-N |
Product Overview
Chetoseminudin A (CAS 658711-86-5), with molecular formula C31H30N6O6S5 and molecular weight 742.08 g/mol. IUPAC: (1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione.
Chemical Property Profile of Chetoseminudin A
Property Insights of Chetoseminudin A
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Chetoseminudin A. The TPSA of 265.0 Ų indicates high polarity, suggesting Chetoseminudin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Chetoseminudin A has 3 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 Chetoseminudin A?
The CAS number of Chetoseminudin A is 658711-86-5.
What is the molecular formula of Chetoseminudin A?
The molecular formula of Chetoseminudin A is C31H30N6O6S5.
What is the molecular weight of Chetoseminudin A?
The molecular weight of Chetoseminudin A is 742.08 g/mol.
Where can I buy Chetoseminudin A?
You can request a quote for Chetoseminudin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Chetoseminudin A?
Yes, KEHONG BIO provides custom synthesis services for Chetoseminudin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.