Molecule record

[(1R,2R,3R,11S,12S,14R,26R)-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

C₃₉H₄₃N₃O₁₁S

761.85 g/mol

Loading structure

Molecular properties

Formula: C₃₉H₄₃N₃O₁₁S
Molar mass: 761.85 g·mol⁻¹
Exact mass: 761.2618 Da
: 20
PubChem CID: 108150

Functional groups

Alcohol

Alkane / alkyl carbon

Aromatic ring

Ester

Ether

Phenol

Secondary amine

Sulfide

Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

114899-77-3
CAS-114899-77-3
CHEBI:84050
DTXCID0026880
DTXSID2046880
ET-743
ET743
Ect 743

Show all 24 synonyms

Ecteinascidin
Ecteinascidins trabectedin
F81329
ID0YZQ2TCP
L01CX01
NCGC00181159-01
NSC-648766
NSC-684766
NSC648766
RefChem:56743
Trabectedin
Trabectedina
Yondelis
ecteinascidin 743
trabectedine
trabectedinum

Structure identifiers

Canonical SMILES: COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
Isomeric SMILES: CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O
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
InChIKey: PKVRCIRHQMSYJX-AIFWHQITSA-N
PubChem CID: 108150

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for [(1R,2R,3R,11S,12S,14R,26R)-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; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for [(1R,2R,3R,11S,12S,14R,26R)-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; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

Open source record