Molecule

19-Hydroxyaraplysillin-I N20-sulfamate

AlkaPlorer ID: AK094151

Synonym: '', '19-hydroxyaraplysillin-I N20-sulfamate'

IUPAC Name: [(2S)-2-[3,5-dibromo-4-[3-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-hydroxyethyl]sulfamic acid

Structure

SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOC1=C(Br)C=C([C@H](O)CNS(=O)(=O)O)C=C1Br)=NO2

InChI: InChI=1S/C21H23Br4N3O9S/c1-35-18-13(24)7-21(19(30)16(18)25)8-14(28-37-21)20(31)26-3-2-4-36-17-11(22)5-10(6-12(17)23)15(29)9-27-38(32,33)34/h5-7,15,19,27,29-30H,2-4,8-9H2,1H3,(H,26,31)(H,32,33,34)/t15-,19+,21-/m1/s1

InChIKey: SLHCHXOGYRNKME-MFMILTCTSA-N

Reference

FTICR-MS and LC-UV/MS-SPE-NMR Applications for the Rapid Dereplication of a Crude Extract from the Sponge <i>Ianthella flabelliformis</i>

PubChem CID: 163105981

LOTUS: LTS0036637

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ianthella flabelliformis	Ianthella	Ianthellidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 813.1100000000002

TPSA？: 176.00999999999996

MolLogP？: 2.9438000000000004

Number of H-Donors: 5

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi