12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman
TL;DR: 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman (CAS 3263-56-7) 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.
(6aS,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Also Known As: Ergovaline, Ergovalinine, 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman
| Molecular Formula | C29H35N5O5 |
|---|---|
| Molecular Weight | 533.26 g/mol |
| LogP | 1.4041 |
| Topological Polar Surface Area | 118.21 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 533.2638 |
| Heavy Atoms | 39 |
| Complexity | 1448.662 |
Chemical Identifiers
| CAS Number | 3263-56-7 |
|---|---|
| SMILES | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
Product Overview
12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman (CAS 3263-56-7), with molecular formula C29H35N5O5 and molecular weight 533.26 g/mol. IUPAC: (6aS,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
Chemical Property Profile of 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman
Property Insights of 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman
The XLogP value of 1.4041 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman. The TPSA of 118.21 Ų falls within the moderate polarity range, balancing permeability and solubility for 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman. Following Lipinski's Rule of Five, 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-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 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman?
The CAS number of 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman is 3263-56-7.
What is the molecular formula of 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman?
The molecular formula of 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman is C29H35N5O5.
What is the molecular weight of 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman?
The molecular weight of 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman is 533.26 g/mol.
Where can I buy 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman?
You can request a quote for 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman?
Yes, KEHONG BIO provides custom synthesis services for 12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)-5alpha-ergotaman and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.