12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate
TL;DR: 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate (CAS 6045-63-2) is a chemical compound with molecular formula C32H44N5O9P and molecular weight 673.29 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)-2-hydroxy-7-(2-methylpropyl)-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;phosphoric acid
Also Known As: EINECS 227-939-0, 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate, Phosphoric acid--12'-hydroxy-5'beta-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman (1/1)
| Molecular Formula | C32H44N5O9P |
|---|---|
| Molecular Weight | 673.29 g/mol |
| LogP | 1.5017 |
| Topological Polar Surface Area | 195.97 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 673.28766 |
| Heavy Atoms | 47 |
| Complexity | 1677.3383 |
Chemical Identifiers
| CAS Number | 6045-63-2 |
|---|---|
| SMILES | CC(C)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)O.OP(=O)(O)O |
Product Overview
12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate (CAS 6045-63-2), with molecular formula C32H44N5O9P and molecular weight 673.29 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-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;phosphoric acid.
Chemical Property Profile of 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate
Property Insights of 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate
The XLogP value of 1.5017 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate. The TPSA of 195.97 Ų indicates high polarity, suggesting 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate has 6 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-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate?
The CAS number of 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate is 6045-63-2.
What is the molecular formula of 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate?
The molecular formula of 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate is C32H44N5O9P.
What is the molecular weight of 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate?
The molecular weight of 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate is 673.29 g/mol.
Where can I buy 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate?
You can request a quote for 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate?
Yes, KEHONG BIO provides custom synthesis services for 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.