Compound Summary for: CID 24884077

Molecular Formula: C29H50O7Si3   Molecular Weight: 594.9596   InChIKey: FNTIFNGWHIDZGQ-KWCMPHIGSA-N
Compound Information
CID 24884077
Create Date: 2008-09-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 594.9596 [g/mol]
Molecular FormulaC29H50O7Si3
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass594.286434
MonoIsotopic Mass594.286434
Topological Polar Surface Area80.3
Heavy Atom Count39
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Ring Count3
Effective Rotor Count9.8
Conformer Sampling RMSD1
CID Conformer Count1
Descriptors
InChIInChI=1S/C29H50O7Si3/c1-17-15-28-16-18(17)13-14-19(28)29-22(20(28)25(30)32-3)27(2,26(31)33-29)23(35-38(7,8)9)21(34-37(4,5)6)24(29)36-39(10,11)12/h18-24H,1,13-16H2,2-12H3/t18-,19?,20?,21-,22?,23+,24-,27?,28+,29-/m1/s1
InChIKeyFNTIFNGWHIDZGQ-KWCMPHIGSA-N
Canonical SMILESCC12C3C(C45CC(CCC4C3(C(C(C1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC2=O)C(=C)C5)C(=O)OC
Isomeric SMILESCC12[C@H]([C@H]([C@H]([C@@]3(C1C([C@]45C3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
Old Version Substance Information