二氢麦角胺
TL;DR: 二氢麦角胺 (CAS 511-12-6) 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.
二氢麦角胺
N-(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, Dihydroegotamine, Agit, Dehydroergotamine, 9,10-Dihydroergotamine
| Molecular Formula | C33H37N5O5 |
|---|---|
| Molecular Weight | 583.28 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 583.2795 |
| Heavy Atoms | 43 |
| Complexity | 1160.0 |
Chemical Identifiers
| CAS Number | 511-12-6 |
|---|---|
| SMILES | CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C |
| InChIKey | LUZRJRNZXALNLM-UHFFFAOYSA-N |
Product Overview
二氢麦角胺 (CAS 511-12-6), with molecular formula C33H37N5O5 and molecular weight 583.28 g/mol. IUPAC: N-(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 二氢麦角胺
Property Insights of 二氢麦角胺
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 二氢麦角胺. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 二氢麦角胺. Following Lipinski's Rule of Five, 二氢麦角胺 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 二氢麦角胺?
The CAS number of 二氢麦角胺 is 511-12-6.
What is the molecular formula of 二氢麦角胺?
The molecular formula of 二氢麦角胺 is C33H37N5O5.
What is the molecular weight of 二氢麦角胺?
The molecular weight of 二氢麦角胺 is 583.28 g/mol.
Where can I buy 二氢麦角胺?
You can request a quote for 二氢麦角胺 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 二氢麦角胺?
Yes, KEHONG BIO provides custom synthesis services for 二氢麦角胺 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.