5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate
TL;DR: 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate (CAS 6424-36-8) is a chemical compound with molecular formula C35H40N5O8P and molecular weight 689.26 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]-7-benzyl-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] dihydrogen phosphate
Also Known As: EINECS 229-182-1, Toluylene Blue monohydrate, 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate, 5'alpha-benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trionephosphate, 5alpha-Benzyl-12-hydroxy-2-isopropylergotaman-3,6,18-trione phosphate
| Molecular Formula | C35H40N5O8P |
|---|---|
| Molecular Weight | 689.26 g/mol |
| LogP | 2.7439 |
| Topological Polar Surface Area | 164.74 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 689.2615 |
| Heavy Atoms | 49 |
| Complexity | 1941.7329 |
Chemical Identifiers
| CAS Number | 6424-36-8 |
|---|---|
| SMILES | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)OP(=O)(O)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
Product Overview
5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate (CAS 6424-36-8), with molecular formula C35H40N5O8P and molecular weight 689.26 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]-7-benzyl-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] dihydrogen phosphate.
Chemical Property Profile of 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate
Property Insights of 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate
The XLogP value of 2.7439 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate. The TPSA of 164.74 Ų indicates high polarity, suggesting 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-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 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate?
The CAS number of 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate is 6424-36-8.
What is the molecular formula of 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate?
The molecular formula of 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate is C35H40N5O8P.
What is the molecular weight of 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate?
The molecular weight of 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate is 689.26 g/mol.
Where can I buy 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate?
You can request a quote for 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-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 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate?
Yes, KEHONG BIO provides custom synthesis services for 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.