Ajugachin B
TL;DR: Ajugachin B (CAS 131086-65-2) is a chemical compound with molecular formula C31H44O12 and molecular weight 608.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-O-[(4aR,5S,6R,8S,8aR)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 4-O-methyl (2R,3S)-2-hydroxy-2,3-dimethylbutanedioate
Also Known As: Ajugachin B, (-)-Ajugachin B, 1-[8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-(2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl)octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl] 4-methyl 2-hydroxy-2,3-dimethylbutanedioate, 1-{(4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl} 4-methyl (2R,3S)-2-hydroxy-2,3-dimethylbutanedioate, 1-O-[(4aR,5S,6R,8S,8aR)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 4-O-methyl (2R,3S)-2-hydroxy-2,3-dimethylbutanedioate
| Molecular Formula | C31H44O12 |
|---|---|
| Molecular Weight | 608.28 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 156.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 12 |
| Exact Mass | 608.28326 |
| Heavy Atoms | 43 |
| Complexity | 1190.0 |
Chemical Identifiers
| CAS Number | 131086-65-2 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C3C[C@H]4C=CO[C@H]4O3)CCC(C25CO5)OC(=O)[C@@](C)([C@H](C)C(=O)OC)O)COC(=O)C)OC(=O)C |
| InChIKey | HDHVWHCGGUJHQA-VRBSUYBLSA-N |
Product Overview
Ajugachin B (CAS 131086-65-2), with molecular formula C31H44O12 and molecular weight 608.28 g/mol. IUPAC: 1-O-[(4aR,5S,6R,8S,8aR)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 4-O-methyl (2R,3S)-2-hydroxy-2,3-dimethylbutanedioate.
Chemical Property Profile of Ajugachin B
Property Insights of Ajugachin B
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugachin B. The TPSA of 156.0 Ų indicates high polarity, suggesting Ajugachin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ajugachin B has 1 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ajugachin B?
The CAS number of Ajugachin B is 131086-65-2.
What is the molecular formula of Ajugachin B?
The molecular formula of Ajugachin B is C31H44O12.
What is the molecular weight of Ajugachin B?
The molecular weight of Ajugachin B is 608.28 g/mol.
Where can I buy Ajugachin B?
You can request a quote for Ajugachin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugachin B?
Yes, KEHONG BIO provides custom synthesis services for Ajugachin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.