Ivain I
TL;DR: Ivain I (CAS 79568-28-8) is a chemical compound with molecular formula C28H42O10 and molecular weight 538.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
Also Known As: Ivain I, BRIMONIDINE TARTRATE, Propanoic acid, 2-methyl-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S,3aR,6aS)-hexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate, [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
| Molecular Formula | C28H42O10 |
|---|---|
| Molecular Weight | 538.28 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 130.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Exact Mass | 538.2778 |
| Heavy Atoms | 38 |
| Complexity | 967.0 |
Chemical Identifiers
| CAS Number | 79568-28-8 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C3C[C@H]4CCO[C@H]4O3)C[C@@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C |
| InChIKey | GDRNWAABIDILBN-JNKKYUIRSA-N |
Product Overview
Ivain I (CAS 79568-28-8), with molecular formula C28H42O10 and molecular weight 538.28 g/mol. IUPAC: [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate.
Chemical Property Profile of Ivain I
Property Insights of Ivain I
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ivain I. The TPSA of 130.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ivain I. Following Lipinski's Rule of Five, Ivain I has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ivain I?
The CAS number of Ivain I is 79568-28-8.
What is the molecular formula of Ivain I?
The molecular formula of Ivain I is C28H42O10.
What is the molecular weight of Ivain I?
The molecular weight of Ivain I is 538.28 g/mol.
Where can I buy Ivain I?
You can request a quote for Ivain I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ivain I?
Yes, KEHONG BIO provides custom synthesis services for Ivain I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.