Structure Database (LMSD)
Common Name
Irciniaplysin D
Systematic Name
Synonyms
LM ID
LMFA08020442
Formula
C40H59N3O8Br4
Exact Mass
Calculate m/z
1025.103561
Status
Active
3D model of Irciniaplysin D
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
FLBIWZWWBCGHKR-GFXJGXHPSA-N
InChi (Click to copy)
InChI=1S/C40H59Br4N3O8/c1-4-5-6-7-8-10-13-17-27(2)18-14-11-9-12-15-19-34(49)46-25-33(48)28-22-29(41)37(30(42)23-28)53-21-16-20-45-39(51)35-38(50)40(55-47-35)24-31(43)36(52-3)32(44)26-54-40/h22-23,26-27,33,38,48,50H,4-21,24-25H2,1-3H3,(H,45,51)(H,46,49)/t27?,33?,38-,40-/m1/s1
SMILES (Click to copy)
C1(Br)=CO[C@]2([C@H](O)C(C(=O)NCCCOC3=C(Br)C=C(C(O)CNC(CCCCCCCC(C)CCCCCCCCC)=O)C=C3Br)=NO2)CC(Br)=C1OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Ircinia
(#2644406)
Demospongiae
(#6042)
Irciniaplysins A-D: New Psammaplysin Derivatives from Philippine Marine Sponge Ircinia sp.,
Chem Biodivers, 2024
Chem Biodivers, 2024
Pubmed ID:
38720173
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
3
Aromatic Rings
1
Rotatable Bonds
26
Van der Waals Molecular Volume
811.90
Topological Polar Surface Area
152.08
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
11
logP
11.53
Molar Refractivity
232.45
Admin
Created at
1st Jul 2024
Updated at
2nd Jul 2024