TRABECTEDIN METABOLITE M16E

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C40H41N3O13S
Molecular Weight	803.831
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of TRABECTEDIN METABOLITE M16E

Structure Search

SMILES

[H][C@@]12[C@@H]3SC[C@]4(NCCC5=CC(O)=C(OC)C=C45)C(=O)OC[C@H](N1C(=O)[C@@H]6CC7=CC(CC(O)=O)=C(OC)C(O)=C7[C@H]2N6C)C8=C3C(OC(C)=O)=C(C)C9=C8OCO9

InChI

InChIKey=YHFJTMUFTQMMMD-PSCCWZGDSA-N

InChI=1S/C40H41N3O13S/c1-16-33(56-17(2)44)29-28(36-34(16)54-15-55-36)23-13-53-39(50)40(21-12-25(51-4)24(45)10-18(21)6-7-41-40)14-57-37(29)31-30-27-19(9-22(42(30)3)38(49)43(23)31)8-20(11-26(46)47)35(52-5)32(27)48/h8,10,12,22-23,30-31,37,41,45,48H,6-7,9,11,13-15H2,1-5H3,(H,46,47)/t22-,23-,30+,31+,37+,40+/m0/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

TRABECTEDIN METABOLITE M16E

Common Name

English

2-((1R,2R,3R,11S,14R,26R)-22-(ACETYLOXY)-5,6'-DIHYDROXY-6,7'-DIMETHOXY-21,30-DIMETHYL-12,27-DIOXO-3',4'-DIHYDRO-2'H-17,19,28-TRIOXA-24-THIA-13,30-DIAZASPIRO(HEPTACYCLO(12.9.6.13,11.02,13.04,9.015,23.016,20)TRIACONTANE-26,1'-ISOQUINOLINE)-4,6,8,15,20,22-H

Systematic Name

English

Code System Code Type Description

FDA UNII

CU54N2VK4N

Created by admin on Sat Dec 16 14:42:51 GMT 2023 , Edited by admin on Sat Dec 16 14:42:51 GMT 2023

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PUBCHEM

155928963

Created by admin on Sat Dec 16 14:42:51 GMT 2023 , Edited by admin on Sat Dec 16 14:42:51 GMT 2023

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PARENT (METABOLITE)