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83400-65-1 | methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
CAS No: 83400-65-1 Catalog No: AG004RTS MDL No:
Product Description
Catalog Number:
AG004RTS
Chemical Name:
methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
CAS Number:
83400-65-1
Molecular Formula:
C20H27ClO5
Molecular Weight:
382.8784
IUPAC Name:
methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
InChI:
InChI=1S/C20H27ClO5/c1-19-9-11(23)8-13(18(24)26-3)15(19)5-4-12-14(19)6-7-16(17(12)21)20(2,25)10-22/h6-7,11,13,15,22-23,25H,4-5,8-10H2,1-3H3
InChI Key:
VMZMOWPGCVAPGM-UHFFFAOYSA-N
SMILES:
COC(=O)C1CC(O)CC2(C1CCc1c2ccc(c1Cl)C(CO)(O)C)C
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.155g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
382.881g/mol
Monoisotopic Mass:
382.155g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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