Ersilan
TL;DR: Ersilan (CAS 135556-19-3) is a chemical compound with molecular formula C44H53N9O8 and molecular weight 835.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
Also Known As: Ersilan, Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-, mixt. with 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione, 2-[(2-cyanoethyl){4-[(e)-(2-cyano-4-nitrophenyl)diazenyl]phenyl}amino]ethyl phenoxyacetate, (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione, N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8beta-carboximidic acid--7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1/1)
| Molecular Formula | C44H53N9O8 |
|---|---|
| Molecular Weight | 835.40 g/mol |
| LogP | 1.1432 |
| Topological Polar Surface Area | 200.26 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 835.40173 |
| Heavy Atoms | 61 |
| Complexity | 2669.1562 |
Chemical Identifiers
| CAS Number | 135556-19-3 |
|---|---|
| SMILES | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO |
Product Overview
Ersilan (CAS 135556-19-3), with molecular formula C44H53N9O8 and molecular weight 835.40 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of Ersilan
Property Insights of Ersilan
The XLogP value of 1.1432 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ersilan. The TPSA of 200.26 Ų indicates high polarity, suggesting Ersilan may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ersilan 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 Ersilan?
The CAS number of Ersilan is 135556-19-3.
What is the molecular formula of Ersilan?
The molecular formula of Ersilan is C44H53N9O8.
What is the molecular weight of Ersilan?
The molecular weight of Ersilan is 835.40 g/mol.
Where can I buy Ersilan?
You can request a quote for Ersilan directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ersilan?
Yes, KEHONG BIO provides custom synthesis services for Ersilan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.