Chaparrinone, 15-heptyl-

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Basic information

CAS: 83117-10-6
Standard SMILES: CCCCCCCC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O
InChIKey: NDUYWKAMDXACGO-UHFFFAOYSA-N
Molecular formula: C27H40O7
Average molar mass: 476.6 g/mol
Monoisotopic mass: 476.27740361

Names & identifiers

Preferred name: Chaparrinone, 15-heptyl-
IUPAC: 8-heptyl-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

Names & synonyms

83117-10-6NSC355463CHAPARRINONE, 15-HEPTYL-DTXSID001003120NSC-35546315-Heptyl-1,11,12-trihydroxy-11,20-epoxypicras-3-ene-2,16-dionePicras-3-ene-2, 11,20-epoxy-15-heptyl-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)-

Database identifiers

CAS: 83117-10-6
PubChem CID: 434728
DTXSID: DTXSID001003120

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 113 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 34
Formal charge: 0
Complexity: 899

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Compound notes

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