Elisidepsin trifluoroacetate

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Basic information

CAS: 915713-02-9
Standard SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CC[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O.O=C(O)C(F)(F)F
InChIKey: FUDHRLIJYPGBOX-MWGCIELCSA-N
Molecular formula: C77H125F3N14O18
Average molar mass: 1,591.9 g/mol
Monoisotopic mass: 1,590.92483768

Overview

PM02734 is a marine derived compound. PM02734 as a new antiproliferative drug demonstrating activity against a broad spectrum of tumor types: breast, colon, pancreas, lung and prostate, among others.

Names & identifiers

Preferred name: Elisidepsin trifluoroacetate
IUPAC: (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(4S)-4-methylhexanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

Names & synonyms

IrvalecElisidepsin trifluoroacetate3I37B5DY4QRefChem:920896915713-02-9UNII-3I37B5DY4QPM 02734PM02734PM-02734SCHEMBL29582126FUDHRLIJYPGBOX-MWGCIELCSA-NELISIDEPSIN TRIFLUOROACETATE [MI]

Show more names

DA-56939

Database identifiers

CAS: 915713-02-9
PubChem CID: 46926348
UNII: 3I37B5DY4Q

Properties

Computed structural properties

Topological polar surface area: 479 Å²
Hydrogen bond donors: 15
Hydrogen bond acceptors: 22
Rotatable bonds: 33
Heavy atoms: 112
Formal charge: 0
Complexity: 3,070

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Compound notes

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