Ajugacumbin E

Substructure search Find similar structures

Basic information

CAS: 132922-43-1
Standard SMILES: C=C(C(=O)OC[C@@]12[C@@H](OC(C)=O)CC(C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)C21CO1)C(C)O
InChIKey: PIIQPVTUGULYTD-SPWUECPUSA-N
Molecular formula: C31H42O12
Average molar mass: 606.7 g/mol
Monoisotopic mass: 606.26762677

Names & identifiers

Preferred name: Ajugacumbin E
IUPAC: [(1S,3S,4aR,5S,8S,8aR)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 3-hydroxy-2-methylidenebutanoate

Names & synonyms

132922-43-1Ajugacumbin EDTXSID20927866{(2S,4S,4aR,5S,8S,8aR)-2,4,8-Tris(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl 3-hydroxy-2-methylidenebutanoate{2,4,8-Tris(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl 3-hydroxy-2-methylidenebutanoate

Database identifiers

CAS: 132922-43-1
PubChem CID: 179907
DTXSID: DTXSID20927866

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 164 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 12
Rotatable bonds: 14
Heavy atoms: 43
Formal charge: 0
Complexity: 1,220

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…