5'-epi-beta-Ergocryptine
TL;DR: 5'-epi-beta-Ergocryptine (CAS 97415-41-3) is a chemical compound with molecular formula C32H41N5O5 and molecular weight 575.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R)-N-[(1S,2S,4R)-7-butan-2-yl-2-hydroxy-5,8-dioxo-4-propan-2-yl-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: Hemoglobin regina, 5'-epi-beta-Ergocryptine, N-[(2R,10aS,10bS)-5-(Butan-2-yl)-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid, N-[5-(Butan-2-yl)-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid
| Molecular Formula | C32H41N5O5 |
|---|---|
| Molecular Weight | 575.31 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 575.3108 |
| Heavy Atoms | 42 |
| Complexity | 1190.0 |
Chemical Identifiers
| CAS Number | 97415-41-3 |
|---|---|
| SMILES | CCC(C)C1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| InChIKey | YYWXOXLDOMRDHW-NRPQWYGASA-N |
Product Overview
5'-epi-beta-Ergocryptine (CAS 97415-41-3), with molecular formula C32H41N5O5 and molecular weight 575.31 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R)-7-butan-2-yl-2-hydroxy-5,8-dioxo-4-propan-2-yl-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 5'-epi-beta-Ergocryptine
Property Insights of 5'-epi-beta-Ergocryptine
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5'-epi-beta-Ergocryptine. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 5'-epi-beta-Ergocryptine. Following Lipinski's Rule of Five, 5'-epi-beta-Ergocryptine 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 5'-epi-beta-Ergocryptine?
The CAS number of 5'-epi-beta-Ergocryptine is 97415-41-3.
What is the molecular formula of 5'-epi-beta-Ergocryptine?
The molecular formula of 5'-epi-beta-Ergocryptine is C32H41N5O5.
What is the molecular weight of 5'-epi-beta-Ergocryptine?
The molecular weight of 5'-epi-beta-Ergocryptine is 575.31 g/mol.
Where can I buy 5'-epi-beta-Ergocryptine?
You can request a quote for 5'-epi-beta-Ergocryptine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5'-epi-beta-Ergocryptine?
Yes, KEHONG BIO provides custom synthesis services for 5'-epi-beta-Ergocryptine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.