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(1S,2R,3S,4S,7R,8R,15R,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-sulfohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-carboxylic acid

Formula:C21H8O5Cl12S Mutagenic:high Tumorigenic:low Reproductive Effective:high (1S,2R,3S,4S,7R,8R,15R,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-sulfohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-carboxylic acid is not a drug-like molecule.
MolName(1S,2R,3S,4S,7R,8R,15R,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-sulfohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-carboxylic acid
MolecularFormulaC21H8O5Cl12S
SmilesOC(c1cc([C@@H]([C@H]([C@H]([C@H]2[C@](C3(Cl)Cl)(C(Cl)=C4Cl)Cl)[C@]34Cl)[C@@](C3(Cl)Cl)(C(Cl)=C4Cl)Cl)[C@]34Cl)c2cc1S(O)(=O)=O)=O
InChIInChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)/t7-,8-,9-,10-,16-,17-,18+,19+/m1/s1
InChIKQCIIYEDWVXHYTF-CQZUYSNASA-N
TotalMolweight797.792
Molweight797.792
MonoisotopicMass791.635469
CLogP7.6758
CLogS-9.371
H Acceptors5
H Donors2
TotalSurfaceArea408.13
Relative PSA0.16617
PolarSurfaceArea100.05
Druglikeness-2.4487
Mutagenichigh
Tumorigeniclow
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsallyl/benzyl chloride; 1,2-dihalo-alkene
Shape Index0.28205
Fragments1
Non HAtoms39
NonCHAtoms18
Electronegative Atoms18
StereoCenters8
Rotatable Bond2
Rings Closures6
Small Rings8
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms13
Symmetricatoms3
AcidicOxygens2
StereoConthis enantiomer

Request More Details | (1S,2R,3S,4S,7R,8R,15R,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-sulfohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-carboxylic acid


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