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83400-64-0 | methyl 8-chloro-3-hydroxy-7-(1-hydroxypropan-2-yl)-4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
CAS No: 83400-64-0 Catalog No: AG0054L8 MDL No:
Product Description
Catalog Number:
AG0054L8
Chemical Name:
methyl 8-chloro-3-hydroxy-7-(1-hydroxypropan-2-yl)-4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
CAS Number:
83400-64-0
Molecular Formula:
C20H27ClO4
Molecular Weight:
366.8790
IUPAC Name:
methyl 8-chloro-3-hydroxy-7-(1-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
InChI:
InChI=1S/C20H27ClO4/c1-11(10-22)13-4-6-16-14(18(13)21)5-7-17-15(19(24)25-3)8-12(23)9-20(16,17)2/h4,6,11-12,15,17,22-23H,5,7-10H2,1-3H3
InChI Key:
GAKNNTSLXWULPH-UHFFFAOYSA-N
SMILES:
OCC(c1ccc2c(c1Cl)CCC1C2(C)CC(O)CC1C(=O)OC)C
Properties
Complexity:
498
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
366.16g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
366.882g/mol
Monoisotopic Mass:
366.16g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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