Molecule

Aplidinone B; N7-(2-Sulfoethyl)

AlkaPlorer ID: AK073201

Synonym: Aplidinone C

IUPAC Name: 2-[[6-(3,7-dimethylocta-2,6-dienyl)-1,1,5,8-tetraoxo-3,4-dihydro-2H-1lambda6,4-benzothiazin-7-yl]amino]ethanesulfonic acid

Structure

SMILES: CC(C)=CCCC(C)=CCC1=C(NCCS(=O)(=O)O)C(=O)C2=C(NCCS2(=O)=O)C1=O

InChI: InChI=1S/C20H28N2O7S2/c1-13(2)5-4-6-14(3)7-8-15-16(21-10-12-31(27,28)29)19(24)20-17(18(15)23)22-9-11-30(20,25)26/h5,7,21-22H,4,6,8-12H2,1-3H3,(H,27,28,29)

InChIKey: NORRIZIRZPQYEY-UHFFFAOYSA-N

Reference

Isolation and Structure Determination of Aplidinones A–C from the Mediterranean Ascidian <i>Aplidium conicum</i>: A Successful Regiochemistry Assignment by Quantum Mechanical <sup>13</sup>C NMR Chemical Shift Calculations

PubChem CID: 72997376

LOTUS: LTS0104804

COCONUT: CNP0276716

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aplidium conicum	Aplidium	Polyclinidae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 472.58500000000026

TPSA？: 146.70999999999998

MolLogP？: 1.182100000000001

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi