Structure Database (LMSD)
Common Name
Neodidymellioic acid E
Systematic Name
3,7,11,15,19,23,27,31,35-nonamethyl-34,35-epoxy-10,11,15,19,23,27,31-heptahydroxy-hexatriaconta-2E,6E-dienoic acid
Synonyms
3D model of Neodidymellioic acid E
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
Neodidymelliopsis negundinis
(#2233985)
Dothideomycetes
(#147541)
Cytotoxic Polyhydroxy-Isoprenoids from Neodidymelliopsis negundinis.,
J Nat Prod, 2024
J Nat Prod, 2024
Pubmed ID:
38351796
String Representations
InChiKey (Click to copy)
LQINDPHCFGCVOC-ZJPRUBBWSA-N
InChi (Click to copy)
InChI=1S/C45H84O10/c1-34(17-11-18-35(2)33-38(47)48)19-20-36(46)45(10,54)31-16-30-43(8,52)27-14-26-41(6,50)23-12-22-40(5,49)24-13-25-42(7,51)28-15-29-44(9,53)32-21-37-39(3,4)55-37/h17,33,36-37,46,49-54H,11-16,18-32H2,1-10H3,(H,47,48)/b34-17+,35-33+
SMILES (Click to copy)
C(=O)(/C=C(\C)/CC/C=C(\C)/CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC1OC1(C)C)O
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
Rotatable Bonds
31
Van der Waals Molecular Volume
854.68
Topological Polar Surface Area
191.44
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
10
logP
10.78
Molar Refractivity
225.42
Admin
Created at
6th Mar 2024
Updated at
6th Mar 2024