Structure Database (LMSD)
Common Name
Haterumaimide E
Systematic Name
Synonyms
LM ID
LMPR0104030023
Formula
C20H29NO4Cl2
Exact Mass
Calculate m/z
417.147365
Status
Active
3D model of Haterumaimide E
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lissoclinum sp.
(#3159528)
Ascidiacea
(#7713)
Haterumaimides A-E, five new dichlorolissoclimide-type diterpenoids from an ascidian, Lissoclinum sp.,
Heterocycles, 2000
Heterocycles, 2000
String Representations
InChiKey (Click to copy)
CNZMHUOBUUSVFA-RYYSXDGRSA-N
InChi (Click to copy)
InChI=1S/C20H29Cl2NO4/c1-9-5-14(25)16-19(2,3)17(22)12(21)8-20(16,4)11(9)7-13(24)10-6-15(26)23-18(10)27/h10-14,16-17,24-25H,1,5-8H2,2-4H3,(H,23,26,27)/t10-,11+,12-,13+,14-,16+,17+,20-/m1/s1
SMILES (Click to copy)
C1[C@@H](Cl)[C@H](Cl)C(C)(C)[C@]2([H])[C@H](O)CC(=C)[C@H](C[C@H](O)[C@]3([H])C(=O)NC(=O)C3)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
3
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
386.14
Topological Polar Surface Area
86.63
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.75
Molar Refractivity
106.46
Admin
Created at
17th Oct 2024
Updated at
17th Oct 2024