dihydroergotamine
TL;DR: dihydroergotamine (CAS 91653-37-1) is a chemical compound with molecular formula C33H37N5O5 and molecular weight 583.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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: dihydroergotamine, 9,10-Dihydroergotamine, Dihydro Ergotamine Ring-opened Acid, (4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide, (6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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
| Molecular Formula | C33H37N5O5 |
|---|---|
| Molecular Weight | 583.28 g/mol |
| LogP | 2.0811 |
| Topological Polar Surface Area | 118.21 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 583.2795 |
| Heavy Atoms | 43 |
| Complexity | 1640.7913 |
Chemical Identifiers
| CAS Number | 91653-37-1 |
|---|---|
| SMILES | 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]5CC6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C |
Product Overview
dihydroergotamine (CAS 91653-37-1), with molecular formula C33H37N5O5 and molecular weight 583.28 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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 dihydroergotamine
Property Insights of dihydroergotamine
The XLogP value of 2.0811 suggests moderate lipophilicity, balancing water solubility and membrane permeability for dihydroergotamine. The TPSA of 118.21 Ų falls within the moderate polarity range, balancing permeability and solubility for dihydroergotamine. Following Lipinski's Rule of Five, dihydroergotamine 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 dihydroergotamine?
The CAS number of dihydroergotamine is 91653-37-1.
What is the molecular formula of dihydroergotamine?
The molecular formula of dihydroergotamine is C33H37N5O5.
What is the molecular weight of dihydroergotamine?
The molecular weight of dihydroergotamine is 583.28 g/mol.
Where can I buy dihydroergotamine?
You can request a quote for dihydroergotamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for dihydroergotamine?
Yes, KEHONG BIO provides custom synthesis services for dihydroergotamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.