Ergotoxine, dihydro-, monoethanesulfonate (salt)
TL;DR: Ergotoxine, dihydro-, monoethanesulfonate (salt) (CAS 1401-12-3) is a chemical compound with molecular formula C37H47N5O8S and molecular weight 721.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(2R,4S)-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;ethanesulfonic acid
Also Known As: Dihydroergotoxine ethansulfonate, EINECS 215-752-7, Ergotoxine, dihydro-, monoethanesulfonate (salt), N-[(2R,4S)-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;ethanesulfonic acid, 215-752-7
| Molecular Formula | C37H47N5O8S |
|---|---|
| Molecular Weight | 721.31 g/mol |
| LogP | 2.6113 |
| Topological Polar Surface Area | 172.58 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 721.3145 |
| Heavy Atoms | 51 |
| Complexity | 1951.8094 |
Chemical Identifiers
| CAS Number | 1401-12-3 |
|---|---|
| SMILES | CCS(=O)(=O)O.CC(C)[C@]1(C(=O)N2C(C(=O)N3CCCC3[C@]2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C |
Product Overview
Ergotoxine, dihydro-, monoethanesulfonate (salt) (CAS 1401-12-3), with molecular formula C37H47N5O8S and molecular weight 721.31 g/mol. IUPAC: N-[(2R,4S)-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;ethanesulfonic acid.
Chemical Property Profile of Ergotoxine, dihydro-, monoethanesulfonate (salt)
Property Insights of Ergotoxine, dihydro-, monoethanesulfonate (salt)
The XLogP value of 2.6113 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergotoxine, dihydro-, monoethanesulfonate (salt). The TPSA of 172.58 Ų indicates high polarity, suggesting Ergotoxine, dihydro-, monoethanesulfonate (salt) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergotoxine, dihydro-, monoethanesulfonate (salt) has 4 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergotoxine, dihydro-, monoethanesulfonate (salt)?
The CAS number of Ergotoxine, dihydro-, monoethanesulfonate (salt) is 1401-12-3.
What is the molecular formula of Ergotoxine, dihydro-, monoethanesulfonate (salt)?
The molecular formula of Ergotoxine, dihydro-, monoethanesulfonate (salt) is C37H47N5O8S.
What is the molecular weight of Ergotoxine, dihydro-, monoethanesulfonate (salt)?
The molecular weight of Ergotoxine, dihydro-, monoethanesulfonate (salt) is 721.31 g/mol.
Where can I buy Ergotoxine, dihydro-, monoethanesulfonate (salt)?
You can request a quote for Ergotoxine, dihydro-, monoethanesulfonate (salt) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergotoxine, dihydro-, monoethanesulfonate (salt)?
Yes, KEHONG BIO provides custom synthesis services for Ergotoxine, dihydro-, monoethanesulfonate (salt) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.