Structure Database (LMSD)
Common Name
Eiseniachloride C
Systematic Name
14R-hydroxy-15R-chloro-5Z,8Z,11Z-prostatrien-18S-alide cyclo[13S,17R]
Synonyms
LM ID
LMFA03120061
Formula
C20H29O3Cl
Exact Mass
Calculate m/z
352.180523
Status
Active
3D model of Eiseniachloride C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
XSVVTBMSEOBKQC-UFMICMNASA-N
InChi (Click to copy)
InChI=1S/C20H29ClO3/c1-2-18-16-14-17(21)20(23)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)24-18/h4-7,10,12,15-18,20,23H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17+,18-,20+/m0/s1
SMILES (Click to copy)
C1C=CCCCC(=O)O[C@@H](CC)[C@@H]2C[C@@]([H])(Cl)[C@]([H])(O)[C@H]2C=CCC=C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
2
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
360.86
Topological Polar Surface Area
48.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
5.40
Molar Refractivity
99.46
Admin
Created at
26th May 2020
Updated at
26th May 2020