Ergotaman
TL;DR: Ergotaman (CAS 34612-42-5) is a chemical compound with molecular formula C25H33N5O and molecular weight 419.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,2S,4R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-amine
Also Known As: ergotaman, 5alpha,8alpha-Ergotaman, J2.927.659E, (1S,2S,4R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-amine, (1S,2S,4R)-N-{[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl}-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-amine
| Molecular Formula | C25H33N5O |
|---|---|
| Molecular Weight | 419.27 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 46.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 419.26852 |
| Heavy Atoms | 31 |
| Complexity | 729.0 |
Chemical Identifiers
| CAS Number | 34612-42-5 |
|---|---|
| SMILES | CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CN[C@H]5CN6CCN7CCC[C@H]7[C@@H]6O5 |
| InChIKey | UDPQLCFGLBGHDF-IZKMSSHQSA-N |
Product Overview
Ergotaman (CAS 34612-42-5), with molecular formula C25H33N5O and molecular weight 419.27 g/mol. IUPAC: (1S,2S,4R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-amine.
Chemical Property Profile of Ergotaman
Property Insights of Ergotaman
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergotaman. With a topological polar surface area (TPSA) of 46.8 Ų, Ergotaman exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ergotaman has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergotaman?
The CAS number of Ergotaman is 34612-42-5.
What is the molecular formula of Ergotaman?
The molecular formula of Ergotaman is C25H33N5O.
What is the molecular weight of Ergotaman?
The molecular weight of Ergotaman is 419.27 g/mol.
Where can I buy Ergotaman?
You can request a quote for Ergotaman directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergotaman?
Yes, KEHONG BIO provides custom synthesis services for Ergotaman and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.