Compound Summary for: CID 71684517

Molecular Formula: C33H48O6   Molecular Weight: 540.73062   InChIKey: YACHGFWEQXFSBS-JMYFDBNZSA-N
Compound Information
CID 71684517
Create Date: 2013-09-10
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 540.73062 [g/mol]
Molecular FormulaC33H48O6
XLogP3-AA7.9
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count15
Exact Mass540.345089
MonoIsotopic Mass540.345089
Topological Polar Surface Area101
Heavy Atom Count39
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count1
Feature 3D Anion Count1
Feature 3D Hydrophobe Count8
Feature 3D Ring Count1
Effective Rotor Count15.6
Conformer Sampling RMSD1.8
CID Conformer Count206
Descriptors
IUPAC Name(2E,5S,6R,7S,9R,10Z,12E,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
InChIInChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14-,21-17-,23-20+,28-19-/t22?,24-,25+,26-,27+,29-,33+/m0/s1
InChIKeyYACHGFWEQXFSBS-JMYFDBNZSA-N
Canonical SMILESCCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C
Isomeric SMILESCC/C(=C/C(C)C/C=C/C(=C\[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C\[C@H]1[C@H](C=CC(=O)O1)C
Old Version Substance Information