12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate
TL;DR: 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate (CAS 6030-85-9) is a chemical compound with molecular formula C31H40N5O8P and molecular weight 641.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] dihydrogen phosphate
Also Known As: EINECS 227-906-0, 1,6,8-Triacetoxy-3-methylanthrachinon, 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate, 3',6',18-Trioxo-12'-(phosphonooxy)-2',5'alpha-di(propan-2-yl)ergotaman, RefChem:197126
| Molecular Formula | C31H40N5O8P |
|---|---|
| Molecular Weight | 641.26 g/mol |
| LogP | 2.1572 |
| Topological Polar Surface Area | 164.74 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 641.2615 |
| Heavy Atoms | 45 |
| Complexity | 1682.6199 |
Chemical Identifiers
| CAS Number | 6030-85-9 |
|---|---|
| SMILES | CC(C)[C@H]1C(=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)OP(=O)(O)O |
Product Overview
12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate (CAS 6030-85-9), with molecular formula C31H40N5O8P and molecular weight 641.26 g/mol. IUPAC: [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] dihydrogen phosphate.
Chemical Property Profile of 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate
Property Insights of 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate
The XLogP value of 2.1572 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate. The TPSA of 164.74 Ų indicates high polarity, suggesting 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate has 4 hydrogen bond donor(s) and 7 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',5'alpha-diisopropylergotaman-3',6',18-trione phosphate?
The CAS number of 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate is 6030-85-9.
What is the molecular formula of 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate?
The molecular formula of 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate is C31H40N5O8P.
What is the molecular weight of 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate?
The molecular weight of 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate is 641.26 g/mol.
Where can I buy 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate?
You can request a quote for 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate 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',5'alpha-diisopropylergotaman-3',6',18-trione phosphate?
Yes, KEHONG BIO provides custom synthesis services for 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.