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88147-74-4 | 1-Phenanthrenecarboxylicacid, 6-chloro-1,2,3,4,4a,9,10,10a-octahydro-3-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1a,3a,4ab,10aa)]- (9CI)
CAS No: 88147-74-4 Catalog No: AG004GCD MDL No:
Product Description
Catalog Number:
AG004GCD
Chemical Name:
1-Phenanthrenecarboxylicacid, 6-chloro-1,2,3,4,4a,9,10,10a-octahydro-3-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1a,3a,4ab,10aa)]- (9CI)
CAS Number:
88147-74-4
Molecular Formula:
C20H27ClO3
Molecular Weight:
350.8796
IUPAC Name:
methyl (1R,3S,4aS,10aS)-6-chloro-3-hydroxy-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
InChI:
InChI=1S/C20H27ClO3/c1-11(2)14-7-12-5-6-16-15(19(23)24-4)8-13(22)10-20(16,3)17(12)9-18(14)21/h7,9,11,13,15-16,22H,5-6,8,10H2,1-4H3/t13-,15+,16-,20-/m0/s1
InChI Key:
BCNHJVMATDVEEO-YEOLMYPVSA-N
SMILES:
COC(=O)[C@@H]1C[C@H](O)C[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)Cl)C
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
350.165g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
350.883g/mol
Monoisotopic Mass:
350.165g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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