Trabectedin; N12-De-Me
AlkaPlorer ID: AK316206
Synonym: Ecteinascidin 729
IUPAC Name: (5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[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-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl) acetate
Structure
SMILES: COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(OC(C)=O)C(C)=C4OCOC4=C3C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(N3)C21
InChI: InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3
InChIKey: UPGCDKVJPIRNTG-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia turbinata | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 747.8230000000002
TPSA？: 177.51
MolLogP？: 3.071040000000001
Number of H-Donors: 5
Number of H-Acceptors: 15
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|