Compound Summary for: CID 53229983

Molecular Formula: C30H37NO6   Molecular Weight: 507.61788   InChIKey: NAIODHJWOHMDJX-ALJLEROTSA-N
Compound Information
CID 53229983
Create Date: 2011-06-22
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 507.61788 [g/mol]
Molecular FormulaC30H37NO6
XLogP3-AA2.2
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass507.262088
MonoIsotopic Mass507.262088
Topological Polar Surface Area113
Heavy Atom Count37
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count3
Feature 3D Ring Count3
Effective Rotor Count5.4
Conformer Sampling RMSD0.8
CID Conformer Count8
Descriptors
InChIInChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/b13-9+,15-14+/t17-,22+,23+,24+,25?,26-,29-,30-/m1/s1
InChIKeyNAIODHJWOHMDJX-ALJLEROTSA-N
Canonical SMILESCC1CC=CC2C(C(=C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)C)O
Isomeric SMILESC[C@@H]1C/C=C/[C@H]2[C@@H](C(=C(C3[C@@]2([C@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O
Old Version Substance Information