(1S,2S,3R,5S,8S,11S,13S,14R,17S,20R)-3,13-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione

HCID 178975743

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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]4OC[C@@](C)([C@@H]41)[C@@H](O)C[C@@H]2OC3=O
InChIKey: CORVIGTUSONGEO-FWYYDOJKSA-N
Molecular formula: C20H24O7
Average molar mass: 376.4 g/mol
Monoisotopic mass: 376.15220311

Overview

(1S,2S,3R,5S,8S,11S,13S,14R,17S,20R)-3,13-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione has been reported in Isodon sculponeatus with data available.

Names & identifiers

Preferred name: (1S,2S,3R,5S,8S,11S,13S,14R,17S,20R)-3,13-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
IUPAC: (1S,2S,3R,5S,8S,11S,13S,14R,17S,20R)-3,13-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 102 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 27
Formal charge: 0
Complexity: 793

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Compound notes

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