Structure Database (LMSD)
Common Name
Irciniaplysin C
Systematic Name
Synonyms
LM ID
LMFA08020441
Formula
C40H59N3O7Br4
Exact Mass
Calculate m/z
1009.108642
Status
Curated
3D model of Irciniaplysin C
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
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
String Representations
InChiKey (Click to copy)
MXQGGUWBFBNOBH-OHDJYEQUSA-N
InChi (Click to copy)
InChI=1S/C40H59Br4N3O7/c1-4-5-6-7-8-10-13-17-28(2)18-14-11-9-12-15-19-34(48)45-22-20-29-24-30(41)37(31(42)25-29)52-23-16-21-46-39(50)35-38(49)40(54-47-35)26-32(43)36(51-3)33(44)27-53-40/h24-25,27-28,38,49H,4-23,26H2,1-3H3,(H,45,48)(H,46,50)/t28?,38-,40-/m1/s1
SMILES (Click to copy)
C1(Br)=CO[C@]2([C@H](O)C(C(=O)NCCCOC3=C(Br)C=C(CCNC(CCCCCCCC(C)CCCCCCCCC)=O)C=C3Br)=NO2)CC(Br)=C1OC
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
3
Aromatic Rings
1
Rotatable Bonds
26
Van der Waals Molecular Volume
803.11
Topological Polar Surface Area
131.85
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.04
Molar Refractivity
231.20
Admin
Created at
1st Jul 2024
Updated at
2nd Jul 2024