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(6R,7E,9E,11Z,13E,15S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid

HCID 6439728
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Basic information

CAS
85994-54-3
Standard SMILES
CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)C(O)CCCC(=O)O
InChIKey
UBZUEDFBRKNTOQ-GYGDEQSOSA-N
Molecular formula
C25H40N2O7S
Average molar mass
512.7 g/mol
Monoisotopic mass
512.25562279

Names & identifiers

Preferred name
(6R,7E,9E,11Z,13E,15S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
IUPAC
(6R,7E,9E,11Z,13E,15S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid

Names & synonyms

85994-54-3

Database identifiers

CAS
85994-54-3
PubChem CID
6439728

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
195 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
9
Rotatable bonds
20
Heavy atoms
35
Formal charge
0
Complexity
737

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