Molecule

crambescidin 800

AlkaPlorer ID: AK015179

Synonym: '', '135257-46-4', 'Crambescidin 800'

IUPAC Name: None

Structure

SMILES: CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@H]4[C@@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@H](O)CCN)[C@@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1

InChI: InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37-,38+,39+,41+,44+,45+/m1/s1

InChIKey: PPZWAJHYVRKUKB-SUOAWXCNSA-N

Reference

Polycyclic guanidine-containing compounds from the Mediterranean sponge Crambe crambe: the structure of 13,14,15-isocrambescidin 800 and the absolute stereochemistry of the pentacyclic guanidine moieties of the crambescidins

PubChem CID: 162993011

LOTUS: LTS0199890

SuperNatural Ⅲ: SN0292114-06

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Crambe crambe	Crambe (in: sponges)	Crambeidae	Poecilosclerida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 801.1709999999999

TPSA？: 164.97

MolLogP？: 6.817000000000008

Number of H-Donors: 4

Number of H-Acceptors: 11

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi