Compound Summary for: CID 49849722

Molecular Formula: C44H69NO12   Molecular Weight: 807.023138   InChIKey: QJJXYPPXXYFBGM-ALLBAVCESA-N
Compound Information
CID 49849722
Create Date: 2011-02-01
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 807.023138 [g/mol]
Molecular FormulaC44H69NO12
XLogP32.7
H-Bond Donor3
H-Bond Acceptor12
Rotatable Bond Count7
Exact Mass806.497885
MonoIsotopic Mass806.497885
Topological Polar Surface Area178
Heavy Atom Count57
Formal Charge0
Complexity1480
Isotope Atom Count3
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Descriptors
InChIInChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21?/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1/i1+1D2
InChIKeyQJJXYPPXXYFBGM-ALLBAVCESA-N
Canonical SMILESCC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
Isomeric SMILES[2H][13C](=CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC)C)\C)[2H]
Old Version Substance Information