(4R,5α,8α,9S,10β,12S)-6α,18-Diacetoxy-4,19-epoxy-12,16-dihydroxy-1β-(tigloyloxy)cleroda-13-ene-15-oic acid 15,16-lactone

Ajugamarin · Ajugamarin A-1 · (4R,5α,8α,9S,10β,12S)-6α,18-Diacetoxy-4,19-epoxy-12,16-dihydroxy-1β-(tigloyloxy)cleroda-13-ene-15-oic acid 15,16-lactone · (E)-2-Methyl-2-butenoic acid [(1R,4aβ)-8α-acetoxy-8aα-acetoxymethyl-5β-[(2S)-2-(2,5-dihydro-5-oxofuran-3-yl)-2-hydroxyethyl]-5,6α-dimethylspiro[decalin-1,2'-oxiran]-4β-yl] ester · 2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-4-yl ester, (2E)-

https://huagongshe.com/de/chemical/6440613

Molekülstruktur von (4R,5α,8α,9S,10β,12S)-6α,18-Diacetoxy-4,19-epoxy-12,16-dihydroxy-1β-(tigloyloxy)cleroda-13-ene-15-oic acid 15,16-lactone

Identifikatoren & physikalische Daten

CAS No.	78798-40-0
Summenformel	C29H40O10
Durchschnittliche Molmasse	548,62 g/mol
SMILES	C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12
InChIKey	HZPBAEMQRBYDPW-CJARLIFWSA-N
PubChem CID	6440613
ChEMBL	CHEMBL1813866
ChEBI	CHEBI:69878

Chemische & physikalische Eigenschaften

Schmelzpunkt	90-92 °C(Solv: methanol (67-56-1))
Siedepunkt	663.3±55.0 °C(Predicted)
Dichte	1.26±0.1 g/cm3(Predicted)
pKa (Säurekonstante)	14.24±0.20(Predicted)