Ganoleucoin K

HCID 178975868

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Basic information

Standard SMILES: C/C(=C\CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H]1CC3=O)C(=O)O
InChIKey: KQPHEVLEJQGFTM-JSMRCVIMSA-N
Molecular formula: C36H48O12
Average molar mass: 672.8 g/mol
Monoisotopic mass: 672.31457698

Overview

Ganoleucoin K is a triterpenoid.

Names & identifiers

Preferred name: Ganoleucoin K
IUPAC: (E,6R)-6-[(4R,5R,10S,12R,13R,14R,17R)-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-12-hydroxy-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

Names & synonyms

Ganoleucoin K(E,6R)-6-[(4R,5R,10S,12R,13R,14R,17R)-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-12-hydroxy-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid(2E,6R)-6-((2S,6R,7R,11R,14R,15R,16R)-6-((((3S)-4-carboxy-3-hydroxy-3-methylbutanoyl)oxy)methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methylhept-2-enoate(2E,6R)-6-[(2S,6R,7R,11R,14R,15R,16R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate(E,6R)-6-((4R,5R,10S,12R,13R,14R,17R)-4-(((3S)-4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl)-12-hydroxy-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acidRefChem:142542CHEMBL3594152CHEBI:199561BDBM50104764

Database identifiers

ChEMBL: CHEMBL3594152
ChEBI: CHEBI:199561
Nikkaji: J3.501.458F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 210 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 12
Rotatable bonds: 12
Heavy atoms: 48
Formal charge: 0
Complexity: 1,540

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Compound notes

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