Compound Summary for: CID 51004304

Molecular Formula: C28H30O9   Molecular Weight: 510.5324   InChIKey: QIKPZCKXLAUCEB-CYMGAHOYSA-N
Compound Information
CID 51004304
Create Date: 2011-04-16
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 510.5324 [g/mol]
Molecular FormulaC28H30O9
XLogP3-AA0.2
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count0
Exact Mass510.188983
MonoIsotopic Mass510.188983
Topological Polar Surface Area129
Heavy Atom Count37
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count7
Feature 3D Donor Count2
Feature 3D Ring Count8
Effective Rotor Count1.8
Conformer Sampling RMSD0.8
CID Conformer Count1
Descriptors
InChIInChI=1S/C28H30O9/c1-22-10-17-24(3)27-20(22)26(33)14(9-25(27,32)21(31)36-24)18-13(8-7-12-5-4-6-16(29)23(12,18)2)28(26,37-27)34-11-15(22)19(30)35-17/h4,6-7,13-15,17-18,20,32-33H,5,8-11H2,1-3H3/t13-,14-,15+,17-,18-,20-,22-,23-,24+,25+,26+,27+,28-/m0/s1
InChIKeyQIKPZCKXLAUCEB-CYMGAHOYSA-N
Canonical SMILESCC12CC3C4(C56C1C7(C(CC5(C(=O)O4)O)C8C(C7(O6)OCC2C(=O)O3)CC=C9C8(C(=O)C=CC9)C)O)C
Isomeric SMILESC[C@@]12C[C@H]3[C@@]4([C@]56[C@@H]1[C@@]7([C@@H](C[C@]5(C(=O)O4)O)[C@@H]8[C@@H]([C@@]7(O6)OC[C@@H]2C(=O)O3)CC=C9[C@]8(C(=O)C=CC9)C)O)C