calafianin
AlkaPlorer ID: AK030771
Synonym: '(+)-Calafianin', 'Calafianin'
IUPAC Name: (1'S,5S,6'R)-4'-bromo-N-[4-[[(1'S,5S,6'R)-4'-bromo-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carbonyl]amino]butyl]-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxamide
Structure
SMILES: O=C(NCCCCNC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@@H]3O[C@@H]32)C1)C1=NO[C@]2(C=C(Br)C(=O)[C@@H]3O[C@@H]32)C1
InChI: InChI=1S/C22H20Br2N4O8/c23-9-5-21(17-15(33-17)13(9)29)7-11(27-35-21)19(31)25-3-1-2-4-26-20(32)12-8-22(36-28-12)6-10(24)14(30)16-18(22)34-16/h5-6,15-18H,1-4,7-8H2,(H,25,31)(H,26,32)/t15-,16-,17-,18-,21+,22+/m0/s1
InChIKey: OPMAEHVWCSXSKG-NEEVBFIGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysina gerardogreeni | Aplysina | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 628.2300000000001
TPSA？: 160.58
MolLogP？: 0.2870000000000006
Number of H-Donors: 2
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|