Molecule

188112-84-7

AlkaPlorer ID: AK069444

Synonym: 'Batzelladine G', '(+)-Batzelladine G'

IUPAC Name: [(2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl] (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

Structure

SMILES: CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)O[C@H](C)CCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)N(O)C(=N4)N65)[C@@H](C)N=C(N1)N23

InChI: InChI=1S/C39H68N6O3/c1-5-6-7-8-9-12-15-18-30-25-34-22-23-35-36(29(4)40-38(41-30)44(34)35)37(46)48-28(3)17-14-11-10-13-16-19-31-26-33-21-20-32-24-27(2)45(47)39(42-31)43(32)33/h27-36,47H,5-26H2,1-4H3,(H,40,41)/t27-,28+,29+,30+,31+,32+,33-,34-,35-,36-/m0/s1

InChIKey: FMRPIQGALIIBOX-SPGHEWNSSA-N

Reference

Revision of the Stereochemistry of Batzelladine F. Approaches to the Tricyclic Hydroxyguanidine Moiety of Batzelladines G, H, and I

PubChem CID: 162852756

LOTUS: LTS0049878

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	None	Chondropsidae	Poecilosclerida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 669.0120000000002

TPSA？: 93.0

MolLogP？: 7.803400000000009

Number of H-Donors: 2

Number of H-Acceptors: 9

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi