Compound Summary for: CID 44303821

Molecular Formula: C27H35NO4   Molecular Weight: 437.5711   InChIKey: YRNWQXDPCCQSGA-WQJDXQFSSA-N
Compound Information
CID 44303821
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 437.5711 [g/mol]
Molecular FormulaC27H35NO4
XLogP3-AA3.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass437.256609
MonoIsotopic Mass437.256609
Topological Polar Surface Area62.2
Heavy Atom Count32
Formal Charge0
Complexity848
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 Count6
Effective Rotor Count6.4
Conformer Sampling RMSD0.8
CID Conformer Count6
Descriptors
InChIInChI=1S/C27H35NO4/c1-4-5-9-24(2,30)22-17-8-13-28-14-12-26-20-16-6-7-18(29)21(20)32-23(26)27(22,31-3)11-10-25(17,26)19(28)15-16/h6-7,10-11,17,19,22-23,29-30H,4-5,8-9,12-15H2,1-3H3/t17-,19?,22+,23+,24+,25+,26-,27+/m0/s1
InChIKeyYRNWQXDPCCQSGA-WQJDXQFSSA-N
Canonical SMILESCCCCC(C)(C1C2CCN3CCC45C26C3CC7=C4C(=C(C=C7)O)OC5C1(C=C6)OC)O
Isomeric SMILESCCCC[C@](C)([C@H]1[C@@H]2CCN3CC[C@]45[C@@]26C3CC7=C4C(=C(C=C7)O)O[C@H]5[C@]1(C=C6)OC)O
Old Version Substance Information