3,4-Dehydroxy-3'-deoxycapsanthin

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Basic information

Standard SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)CCCC2(C)C)C(C)(C)CC=C1
InChIKey: ZFQAIKNKCQDPPB-BKGWKKLQSA-N
Molecular formula: C40H54O
Average molar mass: 550.9 g/mol
Monoisotopic mass: 550.41746634

Overview

3,4-Dehydroxy-3'-deoxycapsanthin is a xanthophyll.

Names & identifiers

Preferred name: 3,4-Dehydroxy-3'-deoxycapsanthin
IUPAC: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Names & synonyms

3,4-Dehydroxy-3'-deoxycapsanthinCHEBI:177054DTXSID401355270(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-oneQ63396485

Database identifiers

PubChem CID: 23249552
DTXSID: DTXSID401355270
ChEBI: CHEBI:177054
Nikkaji: J1.998.452D

Properties

Computed structural properties

XLogP: 13
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 11
Heavy atoms: 41
Formal charge: 0
Complexity: 1,280

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Compound notes

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