3-(Hexopyranosyloxy)-14-hydroxy-19-oxobufa-4,20,22-trienolide

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Basic information

CAS: 73309-75-8
Standard SMILES: CC12CCC3C(CCC4=CC(OC5OC(CO)C(O)C(O)C5O)CCC43C=O)C1(O)CCC2c1ccc(=O)oc1
InChIKey: AVMSZBMWLNNGEP-UHFFFAOYSA-N
Molecular formula: C30H40O10
Average molar mass: 560.6 g/mol
Monoisotopic mass: 560.26214747

Names & identifiers

Preferred name: 3-(Hexopyranosyloxy)-14-hydroxy-19-oxobufa-4,20,22-trienolide
IUPAC: 14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Names & synonyms

NSC2834383-(Hexopyranosyloxy)-14-hydroxy-19-oxobufa-4,20,22-trienolideSCHEMBL29544216DTXSID30994029NSC-28343814-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Database identifiers

CAS: 73309-75-8
PubChem CID: 323405
DTXSID: DTXSID30994029

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 163 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 40
Formal charge: 0
Complexity: 1,130

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Compound notes

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