4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one

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Basic information

Standard SMILES: CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O
InChIKey: UNFWWIHTNXNPBV-UHFFFAOYSA-N
Molecular formula: C14H24N2O7
Average molar mass: 332.35 g/mol
Monoisotopic mass: 332.15835111

Names & identifiers

Preferred name: 4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one
IUPAC: 8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one

Names & synonyms

4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-oneActinospectocinMLS006011873SCHEMBL8053238CHEMBL2009700SCHEMBL11268986DTXSID60859672UNFWWIHTNXNPBV-UHFFFAOYSA-NSTL018678AKOS005657254NCI60_001984SMR003316686

Show more names

NS000018004a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one, [2R-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.)]- #4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, [2R-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.)]-

Database identifiers

PubChem CID: 2021
DTXSID: DTXSID60859672
ChEMBL: CHEMBL2009700

Properties

Computed structural properties

XLogP: -3.1
Topological polar surface area: 130 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 9
Rotatable bonds: 2
Heavy atoms: 23
Formal charge: 0
Complexity: 478

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Compound notes

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