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

HCID 72275
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Basic information

CAS
129058-58-8
Standard SMILES
C[C@@]1(C(O)O)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(C)O
InChIKey
DNNPAHHOMCPOLY-BDHNHABWSA-N
Molecular formula
C27H38O5
Average molar mass
442.6 g/mol
Monoisotopic mass
442.27192431

Names & identifiers

Preferred name
8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-, (4R,4aR,6aR,8R,9R,11aS,11bS)-
IUPAC
[(1S,2S,6R,7R,8R,10R,12R,13R)-6-(dihydroxymethyl)-13-hydroxy-2,6,13-trimethyl-8-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] benzoate

Names & synonyms

(dihydroxymethyl-hydroxy-trimethyl-[?]yl) benzoate8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-, (4R,4aR,6aR,8R,9R,11aS,11bS)-

Database identifiers

CAS
129058-58-8
PubChem CID
72275

Properties

Computed structural properties

XLogP
4.7
Topological polar surface area
87 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
32
Formal charge
0
Complexity
746

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