Ecteinascidin 597; N-De-Me
AlkaPlorer ID: AK297280
Synonym: Ecteinascidin 583
IUPAC Name: (23-amino-5,12,16-trihydroxy-6,17-dimethoxy-7,18-dimethyl-24-oxo-25-oxa-21-thia-13,27-diazahexacyclo[12.6.6.13,11.02,13.04,9.015,20]heptacosa-4(9),5,7,15(20),16,18-hexaen-19-yl) acetate
Structure
SMILES: COC1=C(C)C=C2CC3NC(C2=C1O)C1C2SCC(N)C(=O)OCC(C4=C(O)C(OC)=C(C)C(OC(C)=O)=C42)N1C3O
InChI: InChI=1S/C29H35N3O9S/c1-10-6-13-7-15-28(36)32-16-8-40-29(37)14(30)9-42-27(21(32)20(31-15)17(13)22(34)24(10)38-4)19-18(16)23(35)26(39-5)11(2)25(19)41-12(3)33/h6,14-16,20-21,27-28,31,34-36H,7-9,30H2,1-5H3
InChIKey: HNTWDNKPXLFQCA-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia turbinata | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 601.6780000000003
TPSA？: 173.04
MolLogP？: 1.62844
Number of H-Donors: 5
Number of H-Acceptors: 13
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|