Structure Database (LMSD)

Common Name
7-epi-4-F4c-NeuroP
Systematic Name
(S,E)-6-((1S,2S,3R,5S)-3,5-dihydroxy-2-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopentyl)-4-hydroxyhex-5-enoic acid
Synonyms
  • (4S,8S,10R)-4-F4-NeuroP[7S,11S]
LM ID
LMFA04010025
Formula
Exact Mass
Calculate m/z
378.240625
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
XAFFULPVQSAGOV-FIADKDFLSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19+,20-,21+/m1/s1
SMILES (Click to copy)
C(CC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 407.55
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 108.73

Admin

Created at
-
Updated at
-