ECTEINASCIDINE 729

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 Search

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

Molecular Formula	C38H41N3O11S
Molecular Weight	747.811
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:11:46 UTC 2023` Edited by `admin` on `Sat Dec 16 15:11:46 UTC 2023`
Record UNII	LZ2LK33748
Record Status	`Validated (UNII)`
Record Version

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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