Structure Database (LMSD)
Common Name
Haterumaimide C
Systematic Name
Synonyms
LM ID
LMPR0104030021
Formula
C20H27NO4Cl2
Exact Mass
Calculate m/z
415.131715
Status
Active
3D model of Haterumaimide C
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)
UYNSKTVHKLBLLY-JFPJHDDYSA-N
InChi (Click to copy)
InChI=1S/C20H27Cl2NO4/c1-18(2)15-11(24)8-20(4)13(19(15,3)7-10(21)16(18)22)6-12(27-20)9-5-14(25)23-17(9)26/h9-10,12-13,15-16H,5-8H2,1-4H3,(H,23,25,26)/t9-,10-,12+,13-,15+,16+,19-,20+/m1/s1
SMILES (Click to copy)
[C@H]12C[C@@H]([C@]3([H])C(=O)NC(=O)C3)O[C@@]1(C)CC(=O)[C@@]1([H])C(C)(C)[C@@H](Cl)[C@H](Cl)C[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
373.78
Topological Polar Surface Area
74.54
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
4.20
Molar Refractivity
103.59
Admin
Created at
17th Oct 2024
Updated at
17th Oct 2024