U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C38H41N3O11S
Molecular Weight 747.811
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ECTEINASCIDINE 729

SMILES

[H][C@]12[C@@H]3N[C@@H](CC4=CC(C)=C(OC)C(O)=C34)[C@H](O)N1[C@H]5COC(=O)[C@]8(CS[C@@H]2C6=C5C7=C(OCO7)C(C)=C6OC(C)=O)NCCC9=CC(O)=C(OC)C=C89

InChI

InChIKey=UPGCDKVJPIRNTG-BUURXMNCSA-N
InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3/t21-,22-,28+,29+,35+,36-,38+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ECTEINASCIDINE 729
Common Name English
Spiro[6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1′(2′H)-isoquinolin]-19-one, 5-(acetyloxy)-3′,4′,6,6a,7,13,14,16-octahydro-6′,8,14-trihydroxy-7′,9-dimethoxy-4,10-dimethyl-, (1′R,6R,6aR,7R
Systematic Name English
(1'R,6R,6AR,7R,13S,14S,16R)-5-(ACETYLOXY)-3',4',6,6A,7,13,14,16-OCTAHYDRO-6',8,14-TRIHYDROXY-7',9-DIMETHOXY-4,10-DIMETHYLSPIRO(6,16-(EPITHIOPROPANOXYMETHANO)-7,13-IMINO-12H-1,3-DIOXOLO(7,8)ISOQUINO(3,2-B)(3)BENZAZOCINE-20,1'(2'H)-ISOQUINOLIN)-19-ONE
Systematic Name English
ET 729
Common Name English
ECTEINASCIDIN 729
Common Name English
ET-729
Common Name English
TRABECTEDIN METABOLITE M8B
Common Name English
Code System Code Type Description
DRUG BANK
DBMET01134
Created by admin on Sat Dec 16 15:11:46 GMT 2023 , Edited by admin on Sat Dec 16 15:11:46 GMT 2023
PRIMARY
CAS
114899-27-3
Created by admin on Sat Dec 16 15:11:46 GMT 2023 , Edited by admin on Sat Dec 16 15:11:46 GMT 2023
PRIMARY
FDA UNII
LZ2LK33748
Created by admin on Sat Dec 16 15:11:46 GMT 2023 , Edited by admin on Sat Dec 16 15:11:46 GMT 2023
PRIMARY
PUBCHEM
9875331
Created by admin on Sat Dec 16 15:11:46 GMT 2023 , Edited by admin on Sat Dec 16 15:11:46 GMT 2023
PRIMARY
EPA CompTox
DTXSID50921534
Created by admin on Sat Dec 16 15:11:46 GMT 2023 , Edited by admin on Sat Dec 16 15:11:46 GMT 2023
PRIMARY