(1S,4R,6R,7R,8S,11S,12R,13S,14S,16S,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one

HCID 178975711

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Basic information

Standard SMILES: C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2O[C@@H](O)[C@@H]4[C@@](C)(CO)CC[C@H](O)[C@]243)[C@@H]1O
InChIKey: BEIZFHXFUBNIFJ-XCMQOSQASA-N
Molecular formula: C20H28O8
Average molar mass: 396.4 g/mol
Monoisotopic mass: 396.17841786

Overview

(1S,4R,6R,7R,8S,11S,12R,13S,14S,16S,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one has been reported in Isodon sculponeatus with data available.

Names & identifiers

Preferred name: (1S,4R,6R,7R,8S,11S,12R,13S,14S,16S,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one
IUPAC: (1S,4R,6R,7R,8S,11S,12R,13S,14S,16S,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 137 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 28
Formal charge: 0
Complexity: 740

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Compound notes

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