(1S,4S,6R,7R,12R,13R,16R,18R)-8,8,18-trimethyl-17-methylidene-5-oxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-6-ol

HCID 178975724

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Basic information

Standard SMILES: C=C1[C@@H]2CC[C@@H]3[C@@](CC[C@@H]4O[C@@H](O)[C@@H]5C(C)(C)CCC[C@]453)(C2)[C@@H]1C
InChIKey: QQVXUHFOESUWNL-DUWLHNOISA-N
Molecular formula: C22H34O2
Average molar mass: 330.5 g/mol
Monoisotopic mass: 330.25588033

Overview

(1S,4S,6R,7R,12R,13R,16R,18R)-8,8,18-trimethyl-17-methylidene-5-oxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-6-ol has been reported in Isodon sculponeatus with data available.

Names & identifiers

Preferred name: (1S,4S,6R,7R,12R,13R,16R,18R)-8,8,18-trimethyl-17-methylidene-5-oxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-6-ol
IUPAC: (1S,4S,6R,7R,12R,13R,16R,18R)-8,8,18-trimethyl-17-methylidene-5-oxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-6-ol

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 24
Formal charge: 0
Complexity: 581

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Compound notes

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