JOC

Summary

Name:	Trioxacarcin A, bound form
Formula:	C42 H54 O20
Formal charge:	0
Formula weight:	878.866 Da
Component type:	non-polymer
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C42H54O20/c1-15-11-20-27(31(48)29-28(32(20)52-8)22(12-21(45)30(29)47)58-25-14-38(6,49)35(16(2)55-25)57-19(5)44)33-26(15)34-36-41(60-33,39(7,50)42(61-34,62-36)37(53-9)54-10)59-24-13-23(46)40(51,17(3)43)18(4)56-24/h11,16,18,21-25,34-37,45-46,48-51H,12-14H2,1-10H3/t16-,18-,21-,22-,23+,24-,25-,34-,35+,36-,38+,39-,40+,41+,42-/m0/s1
InChIKey	InChI	1.06	PIWJWGPLBZINMG-NVJOEFDOSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C@H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[C@H](C[C@H](O)C(=O)c7c(O)c56)O[C@H]8C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O8)[C@]2(C)O
SMILES	CACTVS	3.385	COC(OC)[C]12O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)([CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[CH](C[CH](O)C(=O)c7c(O)c56)O[CH]8C[C](C)(O)[CH](OC(C)=O)[CH](C)O8)[C]2(C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(c(c3c(c2OC)[C@H](C[C@@H](C3=O)O)O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)C)(C)O)O)c5c1[C@H]6[C@H]7[C@@](O5)([C@]([C@@](O6)(O7)C(OC)OC)(C)O)O[C@H]8C[C@H]([C@]([C@@H](O8)C)(C(=O)C)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(c(c3c(c2OC)C(CC(C3=O)O)OC4CC(C(C(O4)C)OC(=O)C)(C)O)O)c5c1C6C7C(O5)(C(C(O6)(O7)C(OC)OC)(C)O)OC8CC(C(C(O8)C)(C(=O)C)O)O