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trabectedin

AlkaPlorer ID: AK025871

Synonym: 'Ecteinascidin 743', 'Ecteinascidin', 'Ect 743', '(-)-Ecteinascidin 743', 'ET743', 'trabectedin', '114899-77-3', 'ET-743'

IUPAC Name: [(1R,2R,3R,11S,12S,14R,26S)-5,6',12-trihydroxy-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)CCN[C@@]21CS[C@@H]2C3=C(OC(C)=O)C(C)=C4OCOC4=C3[C@H](COC1=O)N1[C@@H]2[C@H]2C3=C(O)C(OC)=C(C)C=C3C[C@@H]([C@@H]1O)N2C

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InChI: InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39-/m0/s1

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InChIKey: PKVRCIRHQMSYJX-JTMADDJTSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Ecteinascidia turbinata Ecteinascidia Perophoridae Phlebobranchia Ascidiacea Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 761.8500000000001

TPSA？: 168.72

MolLogP？: 3.413240000000002

Number of H-Donors: 4

Number of H-Acceptors: 15

RingCount: 10

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information