Molecule

185138-92-5

AlkaPlorer ID: AK029385

Synonym: None

IUPAC Name: 2-[[(3R,7S,9R)-7-acetyloxy-3-hydroxy-3-methyl-9-[(Z)-pentacos-8-en-4-ynoyl]oxydecanoyl]amino]ethanesulfonic acid

Structure

SMILES: CCCCCCCCCCCCCCCC/C=C\CCC#CCCC(=O)O[C@H](C)C[C@H](CCC[C@@](C)(O)CC(=O)NCCS(=O)(=O)O)OC(C)=O

InChI: InChI=1S/C40H71NO9S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-39(44)49-35(2)33-37(50-36(3)42)28-27-30-40(4,45)34-38(43)41-31-32-51(46,47)48/h20-21,35,37,45H,5-19,22-23,26-34H2,1-4H3,(H,41,43)(H,46,47,48)/b21-20-/t35-,37+,40-/m1/s1

InChIKey: OHLFQGBROAGLHB-ZUSQRBSNSA-N

Reference

Taurospongin A, a Novel Acetylenic Fatty Acid Derivative Inhibiting DNA Polymerase β and HIV Reverse Transcriptase from Sponge <i>Hippospongia</i> sp.

PubChem CID: 5311206

LOTUS: LTS0185369

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	None	Spongiidae	Dictyoceratida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 742.0730000000003

TPSA？: 156.29999999999995

MolLogP？: 8.546700000000007

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi