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114804-64-7 | 9,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-4-(hydroxymethyl)-9,11b-dimethyl-8-oxo-, (4S,4aR,5R,6aS,9S,11aS,11bS)-
CAS No: 114804-64-7 Catalog No: AG000F94 MDL No:
Product Description
Catalog Number:
AG000F94
Chemical Name:
9,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-4-(hydroxymethyl)-9,11b-dimethyl-8-oxo-, (4S,4aR,5R,6aS,9S,11aS,11bS)-
CAS Number:
114804-64-7
Molecular Formula:
C27H34O6
Molecular Weight:
454.5553
IUPAC Name:
hydroxymethyl 8-benzoyloxy-2,13-dimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylate
InChI:
InChI=1S/C27H34O6/c1-25-11-12-27(15-25)18(14-21(25)29)13-20(33-23(30)17-7-4-3-5-8-17)22-19(24(31)32-16-28)9-6-10-26(22,27)2/h3-5,7-8,18-20,22,28H,6,9-16H2,1-2H3
InChI Key:
WSLHFAUPSLDMLT-UHFFFAOYSA-N
SMILES:
OC[C@@]1(CCC[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@]32CC[C@@](C3)(C(=O)C1)C)C)C(=O)O
Properties
Complexity:
817
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.236g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
454.563g/mol
Monoisotopic Mass:
454.236g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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