Compound Summary for: CID 71684376

Molecular Formula: C20H34O5   Molecular Weight: 354.48096   InChIKey: GMVPRGQOIOIIMI-IIEBJQBTSA-N
Compound Information
CID 71684376
Create Date: 2013-09-10
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 354.48096 [g/mol]
Molecular FormulaC20H34O5
XLogP33.2
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count13
Exact Mass354.240624
MonoIsotopic Mass354.240624
Topological Polar Surface Area94.8
Heavy Atom Count25
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count2
Feature 3D Anion Count1
Feature 3D Hydrophobe Count4
Feature 3D Ring Count1
Effective Rotor Count13.8
Conformer Sampling RMSD1.2
CID Conformer Count261
Descriptors
IUPAC Name7-[(1S,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
InChIInChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15?,16-,17+,19?/m0/s1
InChIKeyGMVPRGQOIOIIMI-IIEBJQBTSA-N
Canonical SMILESCCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
Isomeric SMILESCCCCCC(/C=C/[C@@H]1[C@@H](C(=O)CC1O)CCCCCCC(=O)O)O
Old Version Substance Information