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1231-74-9 | 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethyl-, methyl ester, (1S,4aS,10aR)-
CAS No: 1231-74-9 Catalog No: AG000K1G MDL No:
Product Description
Catalog Number:
AG000K1G
Chemical Name:
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethyl-, methyl ester, (1S,4aS,10aR)-
CAS Number:
1231-74-9
Molecular Formula:
C19H26O3
Molecular Weight:
302.4079
IUPAC Name:
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
InChI:
InChI=1S/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3/t16-,18-,19+/m1/s1
InChI Key:
BSKWXDWRTACMCC-QRQLOZEOSA-N
SMILES:
COc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)OC
EC Number:
214-969-4
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
302.188g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.414g/mol
Monoisotopic Mass:
302.188g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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