Pentanoic acid, 4-methyl-, decahydro-3,7-dihydroxy-11-(4-methoxyphenyl)-5,8-epoxy-5H-(1,5)dioxecino(3,2-b)pyrrol-6-yl ester

Base Information

• Chemical Name: Pentanoic acid, 4-methyl-, decahydro-3,7-dihydroxy-11-(4-methoxyphenyl)-5,8-epoxy-5H-(1,5)dioxecino(3,2-b)pyrrol-6-yl ester
• CAS No.: 139159-01-6
• Molecular Formula: C23H33NO8
• Molecular Weight: 451.51
• DSSTox Substance ID: DTXSID40930377
• Nikkaji Number: J486.645B
• Wikidata: Q82905712

Synonyms:AB 3217-C;AB-3217-C

Chemical Property of Pentanoic acid, 4-methyl-, decahydro-3,7-dihydroxy-11-(4-methoxyphenyl)-5,8-epoxy-5H-(1,5)dioxecino(3,2-b)pyrrol-6-yl ester

Chemical Property:

• Vapor Pressure: 6.72E-17mmHg at 25°C
• Boiling Point: 633.1°Cat760mmHg
• Flash Point: 336.7°C
• Density: 1.3g/cm³
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 451.22061701
• Heavy Atom Count: 32
• Complexity: 625

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MSDS Files:

Useful:

• Canonical SMILES: CC(C)CCC(=O)OC1C(C2COC(C3C(C(CN3)O)OC1O2)C4=CC=C(C=C4)OC)O
• Isomeric SMILES: CC(C)CCC(=O)O[C@@H]1[C@H]([C@H]2CO[C@@H]([C@@H]3[C@@H]([C@H](CN3)O)O[C@@H]1O2)C4=CC=C(C=C4)OC)O

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