(1S,4S,6S,8R,9R,12R,13R,16R,18R)-6,9,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,11-dione

HCID 178975713

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Basic information

Standard SMILES: C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2C[C@H](O)C(C)(C)[C@H]4[C@H](O)OC(=O)[C@@]243)[C@@H]1O
InChIKey: WRPBKNUCLLLHGA-VCLXPVPQSA-N
Molecular formula: C20H26O7
Average molar mass: 378.4 g/mol
Monoisotopic mass: 378.16785317

Overview

(1S,4S,6S,8R,9R,12R,13R,16R,18R)-6,9,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,11-dione has been reported in Isodon sculponeatus and Isodon trichocarpus with data available.

Names & identifiers

Preferred name: (1S,4S,6S,8R,9R,12R,13R,16R,18R)-6,9,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,11-dione
IUPAC: (1S,4S,6S,8R,9R,12R,13R,16R,18R)-6,9,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,11-dione

Properties

Computed structural properties

XLogP: 0.6
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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