Dihydroergocristine Mesylate
TL;DR: Dihydroergocristine Mesylate (CAS 24730-10-7) is a chemical compound with molecular formula C36H45N5O8S and molecular weight 707.30 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;methanesulfonic acid
Also Known As: DIHYDROERGOCRISTINE MESYLATE, Dihydroergocristinmesilat, Dihydroergocristine mesilate, Dihydroergocristine (mesylate), Dihydroergocristine
| Molecular Formula | C36H45N5O8S |
|---|---|
| Molecular Weight | 707.30 g/mol |
| LogP | 2.2212 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 707.2989 |
| Heavy Atoms | 50 |
| Complexity | 1300.0 |
Chemical Identifiers
| CAS Number | 24730-10-7 |
|---|---|
| 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.CS(=O)(=O)O |
| InChIKey | SPXACGZWWVIDGR-SPZWACKZSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dihydroergocristine Mesylate (CAS 24730-10-7), with molecular formula C36H45N5O8S and molecular weight 707.30 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;methanesulfonic acid.
Chemical Property Profile of Dihydroergocristine Mesylate
Property Insights of Dihydroergocristine Mesylate
The XLogP value of 2.2212 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dihydroergocristine Mesylate. The TPSA of 181.0 Ų indicates high polarity, suggesting Dihydroergocristine Mesylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dihydroergocristine Mesylate has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dihydroergocristine Mesylate?
The CAS number of Dihydroergocristine Mesylate is 24730-10-7.
What is the molecular formula of Dihydroergocristine Mesylate?
The molecular formula of Dihydroergocristine Mesylate is C36H45N5O8S.
What is the molecular weight of Dihydroergocristine Mesylate?
The molecular weight of Dihydroergocristine Mesylate is 707.30 g/mol.
Where can I buy Dihydroergocristine Mesylate?
You can request a quote for Dihydroergocristine Mesylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydroergocristine Mesylate?
Yes, KEHONG BIO provides custom synthesis services for Dihydroergocristine Mesylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.