Ergobutine
TL;DR: Ergobutine (CAS 82564-35-0) is a chemical compound with molecular formula C29H35N5O5 and molecular weight 533.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R)-N-[(1S,2S,4R,7R)-4,7-diethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Also Known As: Ergobutine, Ergotaman-3',6',18-trione, 2',5'-diethyl-12'-hydroxy-, (5'alpha)-, (4R,7R)-N-((1S,2S,4R,7S)-4,7-Diethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.0,)dodecan-4-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.0,.0,)hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate, (4R,7R)-N-[(1S,2S,4R,7S)-4,7-Diethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0,]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate, (6aR,9R)-N-((1S,2S,4R,7R)-4,7-diethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide
| Molecular Formula | C29H35N5O5 |
|---|---|
| Molecular Weight | 533.26 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 533.2638 |
| Heavy Atoms | 39 |
| Complexity | 1110.0 |
Chemical Identifiers
| CAS Number | 82564-35-0 |
|---|---|
| SMILES | CC[C@@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(CC)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| InChIKey | NNUSZQKLCHDFJJ-AGQONSIYSA-N |
Product Overview
Ergobutine (CAS 82564-35-0), with molecular formula C29H35N5O5 and molecular weight 533.26 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R,7R)-4,7-diethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
Chemical Property Profile of Ergobutine
Property Insights of Ergobutine
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergobutine. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ergobutine. Following Lipinski's Rule of Five, Ergobutine 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 Ergobutine?
The CAS number of Ergobutine is 82564-35-0.
What is the molecular formula of Ergobutine?
The molecular formula of Ergobutine is C29H35N5O5.
What is the molecular weight of Ergobutine?
The molecular weight of Ergobutine is 533.26 g/mol.
Where can I buy Ergobutine?
You can request a quote for Ergobutine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergobutine?
Yes, KEHONG BIO provides custom synthesis services for Ergobutine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.