Heptanoic acid, 6-hydroxy-6-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: Heptanoic acid, 6-hydroxy-6-methyl-, decahydro-3,7-dihydroxy-11-(4-methoxyphenyl)-5,8-epoxy-5H-(1,5)dioxecino(3,2-b)pyrrol-6-yl ester
• CAS No.: 139159-00-5
• Molecular Formula: C25H37NO9
• Molecular Weight: 495.5626
• DSSTox Substance ID: DTXSID80930376
• Nikkaji Number: J486.644D
• Wikidata: Q82905709

Synonyms:AB 3217-B;AB-3217-B

Chemical Property of Heptanoic acid, 6-hydroxy-6-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: 9.89E-20mmHg at 25°C
• Boiling Point: 685.5°Cat760mmHg
• Flash Point: 368.4°C
• Density: 1.32g/cm³
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 495.24683176
• Heavy Atom Count: 35
• Complexity: 698

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CCCCC(=O)OC1C(C2COC(C3C(C(CN3)O)OC1O2)C4=CC=C(C=C4)OC)O)O
• Isomeric SMILES: CC(C)(CCCCC(=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)O

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