Molecule

(2R)-3-[(3S,6S,9S,16S,21aS)-3-[(2S)-butan-2-yl]-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxo-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid

AlkaPlorer ID: AK044100

Synonym: None

IUPAC Name: 3-[(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl]-2-methylpropanoic acid

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C(=O)O)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O

InChI: InChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43)/t17-,18?,19-,20-,21+,23-,24-/m0/s1

InChIKey: WTVZRLMVNARECX-ATPFRWRASA-N

Reference

Studies on the dynamics of the production of destruxins by Metarhizium anisopliae Direct high-performance liquid Chromatographic and fast atom bombardment mass spectrometric analysis correlated with biological activity tests

PubChem CID: 101306724

LOTUS: LTS0062026

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Metarhizium anisopliae	Metarhizium	Clavicipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 623.7480000000002

TPSA？: 189.71

MolLogP？: 2.061300000000005

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi