(2S,5R,6R)-3,3-dimethyl-6-[[(E)-oct-3-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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![(2S,5R,6R)-3,3-dimethyl-6-[[(E)-oct-3-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/56061abb94e94e058bde0164c4c2ba29.png "(2S,5R,6R)-3,3-dimethyl-6-[[(E)-oct-3-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
(2S,5R,6R)-3,3-dimethyl-6-[[(E)-oct-3-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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CAS No:
137593-45-4
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Formula:
C16H24N2O4S
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Chemical Name:
(2S,5R,6R)-3,3-dimethyl-6-[[(E)-oct-3-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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Synonyms:
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-((1-oxo-3-octenyl)amino)-,(2S-(2alpha,5alpha,6beta(E))); Octenoylpenicillin;
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CAS No:
(2S,5R,6R)-3,3-dimethyl-6-[[(E)-oct-3-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Basic Attributes
340.43800
340.14567842
DTXSID10160245
Computed Properties
Molecular Weight:340.4
XLogP3:3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:7
Exact Mass:340.14567842
Monoisotopic Mass:340.14567842
Topological Polar Surface Area:112
Heavy Atom Count:23
Complexity:532
Defined Atom Stereocenter Count:3
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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