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NSC172770,22489-68-5, methyl,7-bromo-6-methoxy-1,4a-dimethyl-2,3,4,9,1

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摘 要:NSC172770,22489-68-5, methyl,7-bromo-6-methoxy-1,4a-dimethyl-2,3,4,9,10,,10a-hexahydrophenanthrene-1-carboxylate,Canonical SMILES: CC12CCCC(C1CCC3=CC(=C(C=C23)OC)Br)(C)C(=O)OC,InChI: InChI=1/C19H25BrO3/c1-18-8-5-9-19(2,,17(21)23-4)16(18)7-6-12-10-14(
[Synonyms]
NSC172770
22489-68-5

[Structure]
NSC172770,22489-68-5, methyl,7-bromo-6-methoxy-1,4a-dimethyl-2,3,4,9,1

[ Properties Computed from Structure]
Molecular Weight381.304 [g/mol]
Molecular FormulaC19H25BrO3
XLogP5.4
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass380.098707
MonoIsotopic Mass380.098707
Topological Polar Surface Area35.5
Heavy Atom Count23
Formal Charge0
Complexity468
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count3
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
7-bromo-6-methoxy-1,4a-dimethyl-2,3,4,9,10,
10a-hexahydrophenanthrene-1-carboxylate
Canonical SMILES: CC12CCCC(C1CCC3=CC(=C(C=C23)OC)Br)(C)C(=O)OC
InChI: InChI=1/C19H25BrO3/c1-18-8-5-9-19(2,
17(21)23-4)16(18)7-6-12-10-14(20)15(22-3)11-13(12)18/h10-11,16H,5-9H2,
1-4H3

 
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