Compound Summary for: CID 44303799

Molecular Formula: C26H33NO4   Molecular Weight: 423.54452   InChIKey: VHFCTASLORTVEL-DRXWNMDCSA-N
Compound Information
CID 44303799
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 423.54452 [g/mol]
Molecular FormulaC26H33NO4
XLogP3-AA3.3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass423.240959
MonoIsotopic Mass423.240959
Topological Polar Surface Area62.2
Heavy Atom Count31
Formal Charge0
Complexity832
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count3
Feature 3D Donor Count2
Feature 3D Cation Count1
Feature 3D Hydrophobe Count1
Feature 3D Ring Count5
Effective Rotor Count6.2
Conformer Sampling RMSD0.8
CID Conformer Count7
Descriptors
InChIInChI=1S/C26H33NO4/c1-4-5-8-23(2,29)21-16-14-27-12-11-25-19-15-6-7-17(28)20(19)31-22(25)26(21,30-3)10-9-24(16,25)18(27)13-15/h6-7,9-10,16,18,21-22,28-29H,4-5,8,11-14H2,1-3H3/t16-,18?,21+,22+,23+,24+,25-,26+/m0/s1
InChIKeyVHFCTASLORTVEL-DRXWNMDCSA-N
Canonical SMILESCCCCC(C)(C1C2CN3CCC45C26C3CC7=C4C(=C(C=C7)O)OC5C1(C=C6)OC)O
Isomeric SMILESCCCC[C@](C)([C@H]1[C@@H]2CN3CC[C@]45[C@@]26C3CC7=C4C(=C(C=C7)O)O[C@H]5[C@]1(C=C6)OC)O
Old Version Substance Information