Dihydroergovaline
TL;DR: Dihydroergovaline (CAS 35366-21-3) is a chemical compound with molecular formula C29H37N5O5 and molecular weight 535.28 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)-2-hydroxy-4-methyl-5,8-dioxo-7-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
Also Known As: Dihydroergovaline, KST-1A4122, Dihydroergocristine Mesilate EP Impurity D, Dimethylamino-1 (chloro-5' ethoxy-2')phenyl-2 pentane chlorhydrate, (5'
| Molecular Formula | C29H37N5O5 |
|---|---|
| Molecular Weight | 535.28 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 535.2795 |
| Heavy Atoms | 39 |
| Complexity | 1070.0 |
Chemical Identifiers
| CAS Number | 35366-21-3 |
|---|---|
| SMILES | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O |
| InChIKey | NQRDVLDEYJYWQR-SZGCSELGSA-N |
Product Overview
Dihydroergovaline (CAS 35366-21-3), with molecular formula C29H37N5O5 and molecular weight 535.28 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-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.
Chemical Property Profile of Dihydroergovaline
Property Insights of Dihydroergovaline
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dihydroergovaline. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dihydroergovaline. Following Lipinski's Rule of Five, Dihydroergovaline has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dihydroergovaline?
The CAS number of Dihydroergovaline is 35366-21-3.
What is the molecular formula of Dihydroergovaline?
The molecular formula of Dihydroergovaline is C29H37N5O5.
What is the molecular weight of Dihydroergovaline?
The molecular weight of Dihydroergovaline is 535.28 g/mol.
Where can I buy Dihydroergovaline?
You can request a quote for Dihydroergovaline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydroergovaline?
Yes, KEHONG BIO provides custom synthesis services for Dihydroergovaline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.