Molecule

methyl 3-[13-(decan-2-yl)-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

AlkaPlorer ID: AK577711

Synonym: None

IUPAC Name: methyl 3-[(3S,6S,9R,12S,13S)-13-[(2R)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]propanoate

Structure

SMILES: CCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H](CO)N=C(O)[C@H](C(=O)C2=CNC3=CC=CC=C23)N=C(O)[C@@H](CCC(=O)OC)N=C(O)[C@H]1C

InChI: InChI=1S/C34H48N4O9/c1-5-6-7-8-9-10-13-20(2)30-21(3)31(42)36-25(16-17-27(40)46-4)32(43)38-28(33(44)37-26(19-39)34(45)47-30)29(41)23-18-35-24-15-12-11-14-22(23)24/h11-12,14-15,18,20-21,25-26,28,30,35,39H,5-10,13,16-17,19H2,1-4H3,(H,36,42)(H,37,44)(H,38,43)/t20-,21+,25-,26+,28+,30+/m1/s1

InChIKey: YBKSIHZDLOALRC-VKLSVHHGSA-N

Reference

Cell Wall Active Antifungal Compounds Produced by the Marine Fungus Hypoxylon oceanicum LL-15G256. II. Isolation and Structure Determination.

PubChem CID: 10532349

LOTUS: LTS0083840

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Halorosellinia oceanica	Halorosellinia	Xylariaceae	Xylariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 656.777

TPSA？: 203.45999999999995

MolLogP？: 5.219600000000003

Number of H-Donors: 5

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi