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82543-09-7 | Drospirenone Intermediates
CAS No: 82543-09-7 Catalog No: AG005761 MDL No:MFCD11975357
Product Description
Catalog Number:
AG005761
Chemical Name:
Drospirenone Intermediates
CAS Number:
82543-09-7
Molecular Formula:
C25H36O4
Molecular Weight:
400.5509
MDL Number:
MFCD11975357
IUPAC Name:
[(1R,2S,3S,5S,7S,10S,11R,14S,18R)-18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl] 2,2-dimethylpropanoate
InChI:
InChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3/t14-,15+,16-,17-,18-,19-,20-,24-,25-/m0/s1
InChI Key:
MLROWSBVFNKEEF-AWBCXTIISA-N
SMILES:
O[C@H]1C=C2C[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1[C@@H]3C[C@@H]3C(=O)[C@]1(CC2)C)C)OC(=O)C(C)(C)C
EC Number:
617-344-8
Properties
Complexity:
791
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
400.261g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
400.559g/mol
Monoisotopic Mass:
400.261g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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