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129082-58-2 | 9,11a-Methano-11aH-cyclohepta[a]naphthalene-5,8-diol, 4-[(acetyloxy)methyl]tetradecahydro-4,9,11b-trimethyl-, 8-acetate, (4R,4aR,5R,6aS,8S,9S,11aS,11bS)- (9CI)
CAS No: 129082-58-2 Catalog No: AG000YU7 MDL No:
Product Description
Catalog Number:
AG000YU7
Chemical Name:
9,11a-Methano-11aH-cyclohepta[a]naphthalene-5,8-diol, 4-[(acetyloxy)methyl]tetradecahydro-4,9,11b-trimethyl-, 8-acetate, (4R,4aR,5R,6aS,8S,9S,11aS,11bS)- (9CI)
CAS Number:
129082-58-2
Molecular Formula:
C24H38O5
Molecular Weight:
406.5555
IUPAC Name:
[(2R,6R,7S,8S,10R,12R,13R)-12-acetyloxy-8-hydroxy-2,6,13-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadecanyl]methyl acetate
InChI:
InChI=1S/C24H38O5/c1-15(25)28-14-22(4)7-6-8-23(5)20(22)18(27)11-17-12-19(29-16(2)26)21(3)9-10-24(17,23)13-21/h17-20,27H,6-14H2,1-5H3/t17-,18+,19-,20-,21-,22+,23-,24?/m1/s1
InChI Key:
GDBHWWGVCRIESX-JALILVTPSA-N
SMILES:
CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@@H]1[C@]32CC[C@@](C3)([C@H](C1)OC(=O)C)C)C
Properties
Complexity:
705
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
406.272g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
406.563g/mol
Monoisotopic Mass:
406.272g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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