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7-[3-(2-hydroxydecylamino)-7,,7-dimethyl-2-bicyclo[3.1.1]heptanyl]hep

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摘 要: 7-[3-(2-hydroxydecylamino)-7,,7-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid,Canonical SMILES: CCCCCCCCC(CNC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C)O,InChI: InChI=1/C26H47NO3/c1-4-5-6-7-8-11-14-21(28)19-27-24-18-20-17-23(26(20,,2)3)22(24)15-12-9-10-13-
[Synonyms]

[Structure]
 7-[3-(2-hydroxydecylamino)-7,,7-dimethyl-2-bicyclo[3.1.1]heptanyl]hep

[ Properties Computed from Structure]
Molecular Weight421.65628 [g/mol]
Molecular FormulaC26H47NO3
XLogP6.2
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count16
Exact Mass421.355594
MonoIsotopic Mass421.355594
Topological Polar Surface Area69.6
Heavy Atom Count30
Formal Charge0
Complexity530
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-(2-hydroxydecylamino)-7,
7-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
Canonical SMILES: CCCCCCCCC(CNC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C)O
InChI: InChI=1/C26H47NO3/c1-4-5-6-7-8-11-14-21(28)19-27-24-18-20-17-23(26(20,
2)3)22(24)15-12-9-10-13-16-25(29)30/h9,12,20-24,27-28H,4-8,10-11,
13-19H2,1-3H3,(H,29,30)/f/h29H

 
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