Ecteinascidin 594
AlkaPlorer ID: AK297277
Synonym: None
IUPAC Name: (5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl) acetate
Structure
SMILES: COC1=C(C)C=C2CC3C(O)N4C5COC(=O)C(=O)CSC(C6=C(OC(C)=O)C(C)=C7OCOC7=C65)C4C(C2=C1O)N3C
InChI: InChI=1S/C30H32N2O10S/c1-11-6-14-7-15-29(36)32-16-8-39-30(37)17(34)9-43-28(22(32)21(31(15)4)18(14)23(35)24(11)38-5)20-19(16)27-26(40-10-41-27)12(2)25(20)42-13(3)33/h6,15-16,21-22,28-29,35-36H,7-10H2,1-5H3
InChIKey: UTDHFANDDXEPGY-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia turbinata | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 612.6570000000003
TPSA？: 144.3
MolLogP？: 2.22694
Number of H-Donors: 2
Number of H-Acceptors: 13
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|