Cas no 129058-58-8 (8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylicacid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-,(4R,4aR,5R,6aR,8R,9R,11aS,11bS)-)

8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylicacid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-,(4R,4aR,5R,6aR,8R,9R,11aS,11bS)- structure
129058-58-8 structure
Product Name:8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylicacid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-,(4R,4aR,5R,6aR,8R,9R,11aS,11bS)-
CAS No:129058-58-8
MF:C27H36O5
MW:440.571748733521
CID:185617
PubChem ID:11385155
Update Time:2025-04-19

8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylicacid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-,(4R,4aR,5R,6aR,8R,9R,11aS,11bS)- Chemical and Physical Properties

Names and Identifiers

    • 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylicacid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-,(4R,4aR,5R,6aR,8R,9R,11aS,11bS)-
    • 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylicacid, 5-(benzoyloxy)tetradecahydro-9-h...
    • 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylicacid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-,(4R,4
    • scopadulin
    • (4alpha,5alpha,6beta,17alpha)-6-(Benzoyloxy)-17-hydroxy-4,17-dimethyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid
    • (4R,4aR,5R,6aR,8R,9R,11aS,11bS)-4-(dihydroxymethyl)-9-hydroxy-4,9,11b-trimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalen-5-yl benzoate
    • 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid, 6-(benzoyloxy)-17-hydroxy-4,17-dimethyl-, (4alpha,5alpha,6beta,17alpha)-
    • (4aR,6aR)-Tetradecahydro-5α-benzoyloxy-9α-hydroxy-4,9,11bα-trimethyl-8α,11aα-methano-11aH-cyclohepta[a]naphthalene-4β-carboxylic acid
    • (4R,4aR,6aR)-Tetradecahydro-5α-benzoyloxy-9α-hydroxy-4,9,11bα-trimethyl-8α,11aα-methano-11aH-cyclohepta[a]naphthalene-4β-carboxylic acid
    • 129058-58-8
    • (1S,2S,6R,7R,8R,10R,12R,13R)-8-benzoyloxy-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid
    • Methyl 5-(benzoyloxy)-9-hydroxy-9,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-4-carboxylate
    • DTXSID40926290
    • 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: GXCQICDRLAVBPY-BDHNHABWSA-N
    • SMILES: O(C(C1C=CC=CC=1)=O)[C@@H]1C[C@H]2C[C@H]3[C@@](C)(CC[C@@]2(C3)[C@@]2(C)CCC[C@](C(=O)O)(C)[C@@H]21)O

Computed Properties

  • Exact Mass: 440.25638
  • Monoisotopic Mass: 440.25627424g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 4
  • Complexity: 789
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.2
  • Topological Polar Surface Area: 83.8?2

Experimental Properties

  • PSA: 72.83

8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylicacid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-,(4R,4aR,5R,6aR,8R,9R,11aS,11bS)- Related Literature

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