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CAS 129058-58-8

:

(4R,4aR,5R,6aR,8R,9R,11aS,11bS)-5-(Benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-8,11a-methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid

Description:
The chemical substance with the name "(4R,4aR,5R,6aR,8R,9R,11aS,11bS)-5-(Benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-8,11a-methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid" and CAS number "129058-58-8" is a complex organic compound characterized by its multi-ring structure and various functional groups. It features a tetradecahydro framework, indicating a saturated hydrocarbon structure with multiple stereocenters, which contributes to its chiral properties. The presence of a benzoyloxy group suggests it has potential applications in medicinal chemistry, possibly as a precursor or active ingredient in pharmaceuticals. The hydroxyl and carboxylic acid functional groups indicate that it may exhibit acidic properties and participate in hydrogen bonding, influencing its solubility and reactivity. Additionally, the compound's intricate stereochemistry may affect its biological activity and interactions with biological targets. Overall, this substance exemplifies the complexity often found in natural products or synthetic analogs used in drug development.
Formula:C27H36O5
InChI:InChI=1S/C27H36O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,31H,7,10-16H2,1-3H3,(H,29,30)/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1
InChI key:InChIKey=GXCQICDRLAVBPY-BDHNHABWSA-N
SMILES:C[C@@]12[C@]34[C@@](C[C@@H](OC(=O)C5=CC=CC=C5)[C@]1([C@@](C(O)=O)(C)CCC2)[H])(C[C@](C3)([C@](C)(O)CC4)[H])[H]
Synonyms:
  • (4R,4aR,5R,6aR,8R,9R,11aS,11bS)-5-(Benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-8,11a-methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid
  • (-)-Scopadulin
  • 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-, (4R,4aR,5R,6aR,8R,9R,11aS,11bS)-
  • 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid, 6-(benzoyloxy)-17-hydroxy-4,17-dimethyl-, (4α,5α,6β,17α)-
  • Scopadulin
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