Trabectedin; 21-Deoxy, 21-cyano, S-oxide
AlkaPlorer ID: AK316208
Synonym: Ecteinascidin 786
IUPAC Name: (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24lambda4-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)CCNC21C[S+]([O-])C2C3=C(OC(C)=O)C(C)=C4OCOC4=C3C(COC1=O)N1C(C#N)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3C
InChI: InChI=1S/C40H42N4O11S/c1-17-9-21-10-23-24(13-41)44-25-14-52-39(48)40(22-12-27(50-5)26(46)11-20(22)7-8-42-40)15-56(49)38(32(44)31(43(23)4)28(21)33(47)34(17)51-6)30-29(25)37-36(53-16-54-37)18(2)35(30)55-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3
InChIKey: RRCYSJADSSZEAZ-UHFFFAOYSA-N
Reference
Ecteinascidins 770 and 786 from the Thai Tunicate <i>Ecteinascidia thurstoni</i>
PubChem CID: 73837223
LOTUS: LTS0114401
COCONUT: CNP0225956.2
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia thurstoni | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 786.86
TPSA？: 195.34
MolLogP？: 3.0025200000000014
Number of H-Donors: 3
Number of H-Acceptors: 15
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|