Caissarine B
AlkaPlorer ID: AK380746
Synonym: None
IUPAC Name: (5S,6R)-7,9-dibromo-N-[(6S)-7-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-6-hydroxyheptyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)CCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2
InChI: InChI=1S/C27H32Br4N4O9/c1-41-20-14(28)8-26(22(37)18(20)30)10-16(34-43-26)24(39)32-7-5-3-4-6-13(36)12-33-25(40)17-11-27(44-35-17)9-15(29)21(42-2)19(31)23(27)38/h8-9,13,22-23,36-38H,3-7,10-12H2,1-2H3,(H,32,39)(H,33,40)/t13-,22-,23+,26+,27-/m0/s1
InChIKey: FQVRCGJJPSNVLI-GPQDRTFSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysina caissara | Aplysina | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 876.1880000000002
TPSA？: 180.53
MolLogP？: 2.982700000000001
Number of H-Donors: 5
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|