07I

Spliceostatin E (form I)

Created:2021-06-01
Last modified:  2021-08-04

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count6
Bond Count71
Aromatic Bond Count0
2D diagram of 07I
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Chemical Component Summary

NameSpliceostatin E (form I)
Synonyms[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate; [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate; 90123658
Systematic Name (OpenEye OEToolkits)[(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-2,5-dimethyl-6-[(2~{E},4~{E})-3-methyl-5-[(2~{S})-4-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate
FormulaC26 H37 N O6
Molecular Weight459.575
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH]1C[CH](NC(=O)C=C[CH](C)OC(C)=O)[CH](C)O[CH]1CC=C(C)C=C[CH]2CC(=CC(=O)O2)C
SMILESOpenEye OEToolkits2.0.7CC1CC(C(OC1CC=C(C)C=CC2CC(=CC(=O)O2)C)C)NC(=O)C=CC(C)OC(=O)C
Canonical SMILESCACTVS3.385 C[C@H]1C[C@@H](NC(=O)\C=C/[C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C/C=C(C)/C=C/[C@@H]2CC(=CC(=O)O2)C
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2CC(=CC(=O)O2)C)C)NC(=O)/C=C\[C@H](C)OC(=O)C
InChIInChI1.03 InChI=1S/C26H37NO6/c1-16(7-10-22-13-17(2)14-26(30)33-22)8-11-24-18(3)15-23(20(5)32-24)27-25(29)12-9-19(4)31-21(6)28/h7-10,12,14,18-20,22-24H,11,13,15H2,1-6H3,(H,27,29)/b10-7+,12-9-,16-8+/t18-,19-,20+,22+,23+,24-/m0/s1
InChIKeyInChI1.03 CDYGVGCTHMNLJY-FLMQFJOVSA-N

Related Resource References

Resource NameReference
PubChem 90123658
ChEMBL CHEMBL3326878