Trabectedin; 21-Deoxy, 21-cyano
AlkaPlorer ID: AK316207
Synonym: Ecteinascidin 770
IUPAC Name: (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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(C#N)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3C
InChI: InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3
InChIKey: BGFXHQYUWCGGLL-UHFFFAOYSA-N
Reference
Ecteinascidins 770 and 786 from the Thai Tunicate <i>Ecteinascidia thurstoni</i>
PubChem CID: 14629489
LOTUS: LTS0210059
COCONUT: CNP0339009.3
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia thurstoni | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| Ecteinascidia turbinata | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 770.861
TPSA？: 172.28
MolLogP？: 3.987020000000003
Number of H-Donors: 3
Number of H-Acceptors: 15
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|