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2,3-dihydroxy-3-[(1E)-3,4,5,8,11,17,18,19,22,23,34-undecahydroxy-14,26,31,35-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1,3,5,7,15,17,19,21(30),22,24(29),33-undecaen-10-yl]propanal

Formula:C34H24O22 Mutagenic:low Tumorigenic:none Reproductive Effective:none 2,3-dihydroxy-3-[(1E)-3,4,5,8,11,17,18,19,22,23,34-undecahydroxy-14,26,31,35-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1,3,5,7,15,17,19,21(30),22,24(29),33-undecaen-10-yl]propanal is not a drug-like molecule.
MolName2,3-dihydroxy-3-[(1E)-3,4,5,8,11,17,18,19,22,23,34-undecahydroxy-14,26,31,35-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1,3,5,7,15,17,19,21(30),22,24(29),33-undecaen-10-yl]propanal
MolecularFormulaC34H24O22
SmilesOC(C(C=O)O)C(C(COC(c(cc1O)c(-c(c(C(OC(C2C3C(O4)=O)=C5O)=O)c2c4c2O)c2O)c(O)c1O)=O)O)OC(O)=C(C=C(C(O)=C1O)O)/C1=C3\C5=O
InChIInChI=1S/C34H24O22/c35-3-9(38)21(42)28-10(39)4-53-31(49)5-1-7(36)19(40)22(43)11(5)13-17-15-16-18(34(52)56-29(15)26(47)24(13)45)14(25(46)27(48)30(16)55-33(17)51)12-6(32(50)54-28)2-8(37)20(41)23(12)44/h1-3,9-10,16,18,21,28,36-45,47-48,50H,4H2
InChIKHKYWAUJOXQKJGB-UHFFFAOYSA-N
TotalMolweight784.543
Molweight784.543
MonoisotopicMass784.07593
CLogP-2.5801
CLogS-5.244
H Acceptors22
H Donors13
TotalSurfaceArea483.76
Relative PSA0.5695
PolarSurfaceArea385.26
Druglikeness-0.87486
Mutageniclow
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.26786
Fragments1
Non HAtoms56
NonCHAtoms22
Electronegative Atoms22
StereoCenters6
Rotatable Bond3
Rings Closures7
Small Rings6
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms24
StereoConunknown chirality

Request More Details | 2,3-dihydroxy-3-[(1E)-3,4,5,8,11,17,18,19,22,23,34-undecahydroxy-14,26,31,35-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1,3,5,7,15,17,19,21(30),22,24(29),33-undecaen-10-yl]propanal


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