Oxymaistemonine

HCID 178376

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Basic information

CAS: 137031-45-9
Standard SMILES: COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1C(O)CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CCC132
InChIKey: ZNAQDRGQMUIKMM-FCEQWVTPSA-N
Molecular formula: C23H29NO7
Average molar mass: 431.5 g/mol
Monoisotopic mass: 431.19440226

Names & identifiers

Preferred name: Oxymaistemonine
IUPAC: (4S,13S)-9-hydroxy-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione

Names & synonyms

137031-45-9OxymaistemonineDTXSID90929670(2'S,3S)-8-Hydroxy-3'-methoxy-4',9-dimethyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione8-Hydroxy-3'-methoxy-4',9-dimethyl-3-(4-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione

Database identifiers

CAS: 137031-45-9
PubChem CID: 178376
DTXSID: DTXSID90929670

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 102 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 31
Formal charge: 0
Complexity: 952

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