3,14,16-Trihydroxy-19-oxobufa-4,20,22-trienolide

HCID 282015

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Basic information

CAS: 30344-95-7
Standard SMILES: CC12CCC3C(CCC4=CC(O)CCC43C=O)C1(O)CC(O)C2c1ccc(=O)oc1
InChIKey: ZYCHLXSYANWBQR-UHFFFAOYSA-N
Molecular formula: C24H30O6
Average molar mass: 414.5 g/mol
Monoisotopic mass: 414.20423867

Names & identifiers

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

Names & synonyms

30344-95-730344-96-83,14,16-trihydroxy-19-oxobufa-4,20,22-trienolideNSC135067DTXSID70300140NSC251753NSC-135067NSC-251753SCILLIGLAUCOSIDIN, 16-HYDROXY-(3.BETA.,14,16-TRIHYDROXY-19-OXOBUFA-4,20,22-TRIENOLIDE

Database identifiers

CAS: 30344-95-7、30344-96-8
PubChem CID: 282015
DTXSID: DTXSID70300140

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 104 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 30
Formal charge: 0
Complexity: 873

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