(1S,4S,6R,8R,9R,12S,13S,14R,16S)-6,9,14-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

HCID 178975719

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Basic information

Standard SMILES: C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@H](O)C[C@@H]2OC3=O
InChIKey: DOCCUZZGOVNQFS-FALSTODFSA-N
Molecular formula: C20H26O7
Average molar mass: 378.4 g/mol
Monoisotopic mass: 378.16785317

Overview

(1S,4S,6R,8R,9R,12S,13S,14R,16S)-6,9,14-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione has been reported in Isodon sculponeatus with data available.

Names & identifiers

Preferred name: (1S,4S,6R,8R,9R,12S,13S,14R,16S)-6,9,14-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
IUPAC: (1S,4S,6R,8R,9R,12S,13S,14R,16S)-6,9,14-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 113 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 27
Formal charge: 0
Complexity: 759

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Compound notes

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