Structure Database (LMSD)
Common Name
Iodovulone I
Systematic Name
methyl 9-oxo-10-iodo-12R-hydroxy-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120014
Formula
C21H29O4I
Exact Mass
Calculate m/z
472.111062
Status
Active
3D model of Iodovulone I
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Clavularia viridis
(#153213)
Anthozoa
(#6101)
Bromovulone I and iodovulone I, unprecedented brominated and iodinated marine prostanoids with antitumour activity isolated from the Japanese stolonifer Clavularia viridis Quoy and Gaimard,
J. Chem. Soc., Chem. Commun.,, 1986
J. Chem. Soc., Chem. Commun.,, 1986
DOI:
10.1039/C39860000981
String Representations
InChiKey (Click to copy)
WBVIHDHLOOPYQN-DJKWDOPVSA-N
InChi (Click to copy)
InChI=1S/C21H29IO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1
SMILES (Click to copy)
[C@@]1(O)(C/C=C\CCCCC)C=C(I)C(=O)/C/1=C/C=C\CCCC(=O)OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
404.10
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
5.26
Molar Refractivity
113.56
Admin
Created at
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Updated at
19th Jan 2021