Dihydroergonine
TL;DR: Dihydroergonine (CAS 35167-84-1) is a chemical compound with molecular formula C30H39N5O5 and molecular weight 549.30 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)-4-ethyl-2-hydroxy-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: Dihydroergonine, KST-1A4555, (5', A,10, A)-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5'-(propan-2-yl)-9,10-dihydroergotaman
| Molecular Formula | C30H39N5O5 |
|---|---|
| Molecular Weight | 549.30 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 549.2951 |
| Heavy Atoms | 40 |
| Complexity | 1090.0 |
Chemical Identifiers
| CAS Number | 35167-84-1 |
|---|---|
| SMILES | CC[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C |
| InChIKey | QKMRPKVJXKAXHL-OLNIQZLRSA-N |
Product Overview
Dihydroergonine (CAS 35167-84-1), with molecular formula C30H39N5O5 and molecular weight 549.30 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-4-ethyl-2-hydroxy-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 Dihydroergonine
Property Insights of Dihydroergonine
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dihydroergonine. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dihydroergonine. Following Lipinski's Rule of Five, Dihydroergonine 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 Dihydroergonine?
The CAS number of Dihydroergonine is 35167-84-1.
What is the molecular formula of Dihydroergonine?
The molecular formula of Dihydroergonine is C30H39N5O5.
What is the molecular weight of Dihydroergonine?
The molecular weight of Dihydroergonine is 549.30 g/mol.
Where can I buy Dihydroergonine?
You can request a quote for Dihydroergonine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydroergonine?
Yes, KEHONG BIO provides custom synthesis services for Dihydroergonine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.