5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman
TL;DR: 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman (CAS 2854-38-8) is a chemical compound with molecular formula C34H37N5O5 and molecular weight 595.28 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)-7-benzyl-4-ethyl-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: Ergostine, KST-1A3992, KST-1A3993, (5', A)-5'-benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxoergotaman
| Molecular Formula | C34H37N5O5 |
|---|---|
| Molecular Weight | 595.28 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 595.2795 |
| Heavy Atoms | 44 |
| Complexity | 1240.0 |
Chemical Identifiers
| CAS Number | 2854-38-8 |
|---|---|
| SMILES | CC[C@@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
| InChIKey | BOLCFGMGGWCOOE-UQNXEMKDSA-N |
Product Overview
5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman (CAS 2854-38-8), with molecular formula C34H37N5O5 and molecular weight 595.28 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R,7R)-7-benzyl-4-ethyl-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 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman
Property Insights of 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman. Following Lipinski's Rule of Five, 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman 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'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman?
The CAS number of 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman is 2854-38-8.
What is the molecular formula of 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman?
The molecular formula of 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman is C34H37N5O5.
What is the molecular weight of 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman?
The molecular weight of 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman is 595.28 g/mol.
Where can I buy 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman?
You can request a quote for 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman?
Yes, KEHONG BIO provides custom synthesis services for 5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.