2-(7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid

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Basic information

CAS: 97328-74-0
Standard SMILES: C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C1
InChIKey: OJCKRNPLOZHAOU-HBJZAWFCSA-N
Molecular formula: C28H43NO6
Average molar mass: 489.6 g/mol
Monoisotopic mass: 489.30903809

Names & identifiers

Preferred name: 2-(7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid
IUPAC: trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
English name: treponemycin
Molecular formula: C28H43NO6
Molecular weight: 0

Names & synonyms

(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid2-(7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acidDTXSID4091398397328-74-0Brn 0066270(1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

Database identifiers

CAS: 97328-74-0
PubChem CID: 99339
DTXSID: DTXSID40913983

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 128 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 35
Formal charge: 0
Complexity: 827

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Compound notes

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