6',8,14-Trihydroxy-7',9-dimethoxy-4,10-dimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2H,2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate

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Basic information

CAS: 114899-27-3
Standard 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]2N[C@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4
InChIKey: UPGCDKVJPIRNTG-VIHNCQKYSA-N
Molecular formula: C38H41N3O11S
Average molar mass: 747.8 g/mol
Monoisotopic mass: 747.24618031

Overview

Ecteinascidine 729 has been reported in Ecteinascidia turbinata with data available.

Names & identifiers

Preferred name: 6',8,14-Trihydroxy-7',9-dimethoxy-4,10-dimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2H,2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate
IUPAC: [(1R,2R,3S,11R,12S,14R,26R)-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

Names & synonyms

DTXSID50921534(1'R,6R,6aR,7S,13R,14S,16R)-6',8,14-Trihydroxy-7',9-dimethoxy-4,10-dimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2H,2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate6',8,14-Trihydroxy-7',9-dimethoxy-4,10-dimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2H,2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate

Database identifiers

CAS: 114899-27-3
PubChem CID: 189259
DTXSID: DTXSID50921534

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 203 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 15
Rotatable bonds: 4
Heavy atoms: 53
Formal charge: 0
Complexity: 1,410

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Compound notes

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