Compound Summary for: CID 56678384

Molecular Formula: C24H34O8   Molecular Weight: 450.52196   InChIKey: KOXLNTVHCAHJPE-AOEKMSOUSA-N
Compound Information
CID 56678384
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 450.52196 [g/mol]
Molecular FormulaC24H34O8
XLogP3-AA1.6
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count5
Exact Mass450.225368
MonoIsotopic Mass450.225368
Topological Polar Surface Area119
Heavy Atom Count32
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count2
Feature 3D Ring Count1
Effective Rotor Count6.8
Conformer Sampling RMSD1
CID Conformer Count297
Descriptors
IUPAC Name[(9E,13E)-5-acetyloxy-6,15-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-6-yl]methyl acetate
InChIInChI=1S/C24H34O8/c1-14-8-6-10-15(2)21(27)22-19(16(3)23(28)32-22)12-20(31-18(5)26)24(29,11-7-9-14)13-30-17(4)25/h9-10,19-22,27,29H,3,6-8,11-13H2,1-2,4-5H3/b14-9+,15-10+
InChIKeyKOXLNTVHCAHJPE-AOEKMSOUSA-N
Canonical SMILESCC1=CCCC(C(CC2C(C(C(=CCC1)C)O)OC(=O)C2=C)OC(=O)C)(COC(=O)C)O
Isomeric SMILESC/C/1=C\CCC(C(CC2C(C(/C(=C/CC1)/C)O)OC(=O)C2=C)OC(=O)C)(COC(=O)C)O
Old Version Substance Information