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7-[3-[[3-(4-ethylphenyl)sulfanyl-2-hydroxypropyl]amino]-7,,7-dimethyl

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摘 要: 7-[3-[[3-(4-ethylphenyl)sulfanyl-2-hydroxypropyl]amino]-7,,7-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid,Canonical SMILES: CCC1=CC=C(C=C1)SCC(CNC2CC3CC(C2CC=CCCCC(=O)O)C3(C)C)O,InChI: InChI=1/C27H41NO3S/c1-4-19-11-13-22(14-12-19)32-18-21(29)
[Synonyms]

[Structure]
 7-[3-[[3-(4-ethylphenyl)sulfanyl-2-hydroxypropyl]amino]-7,,7-dimethyl

[ Properties Computed from Structure]
Molecular Weight459.68434 [g/mol]
Molecular FormulaC27H41NO3S
XLogP6.9
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count13
Exact Mass459.280715
MonoIsotopic Mass459.280715
Topological Polar Surface Area69.6
Heavy Atom Count32
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 7-[3-[[3-(4-ethylphenyl)sulfanyl-2-hydroxypropyl]amino]-7,
7-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
Canonical SMILES: CCC1=CC=C(C=C1)SCC(CNC2CC3CC(C2CC=CCCCC(=O)O)C3(C)C)O
InChI: InChI=1/C27H41NO3S/c1-4-19-11-13-22(14-12-19)32-18-21(29)17-28-25-16-20-
15-24(27(20,2)3)23(25)9-7-5-6-8-10-26(30)31/h5,7,11-14,20-21,23-25,
28-29H,4,6,8-10,15-18H2,1-3H3,(H,30,31)/f/h30H

 
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