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ECT : Summary

Code

ECT

One-letter code

X

Molecule name

ECTEINASCIDIN 743

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate

Formula

C39 H43 N3 O11 S

Formal charge

0

Molecular weight

761.837 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Oc1c9c(c2OCOc2c1C)C8N5C(O)C4N(C)C(c3c(cc(c(OC)c3O)C)C4)C5C9SCC7(c6cc(OC)c(O)cc6CCN7)C(=O)OC8)C
SMILES CACTVS 3.341 COc1cc2c(CCN[C]23CS[CH]4[CH]5[CH]6N(C)[CH](Cc7cc(C)c(OC)c(O)c67)[CH](O)N5[CH](COC3=O)c8c9OCOc9c(C)c(OC(C)=O)c48)cc1O
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(c(c1OC)O)C3C4C5c6c(c7c(c(c6OC(=O)C)C)OCO7)C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)c9cc(c(cc9CCN8)O)OC
Canonical SMILES CACTVS 3.341 COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(C)=O)c48)cc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H]([N@]4[C@H]([C@H](C2)[N@@]3C)O)COC(=O)[C@@]8(CS5)c9cc(c(cc9CCN8)O)OC

IUPAC 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

IUPAC InChI key

PKVRCIRHQMSYJX-AIFWHQITSA-N
ECT

wwPDB Information

Atom count

97 (54 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned