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2-[(2-boronophenyl)methoxy]-5-[(E)-1-[4-[(2-boronophenyl)methoxy]-3-carboxyphenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chlorobenzoic acid

Formula:C59H75O10B2Cl Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[(2-boronophenyl)methoxy]-5-[(E)-1-[4-[(2-boronophenyl)methoxy]-3-carboxyphenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chlorobenzoic acid is not a drug-like molecule.
MolName2-[(2-boronophenyl)methoxy]-5-[(E)-1-[4-[(2-boronophenyl)methoxy]-3-carboxyphenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chlorobenzoic acid
MolecularFormulaC59H75O10B2Cl
SmilesCC(C)CCCC(C)C(CC1)C(C)(CC2)C1C(CC1)C2C2(C)C1CC(CC/C=C(\c(cc1)cc(C(O)=O)c1OCc1c(B(O)O)cccc1)/c(cc1C(O)=O)cc(Cl)c1OCc1c(B(O)O)cccc1)CC2
InChIInChI=1S/C59H75B2ClO10/c1-36(2)12-10-13-37(3)48-23-24-49-45-22-21-43-30-38(26-28-58(43,4)50(45)27-29-59(48,49)5)14-11-17-44(39-20-25-54(46(31-39)56(63)64)71-34-40-15-6-8-18-51(40)60(67)68)42-32-47(57(65)66)55(53(62)33-42)72-35-41-16-7-9-19-52(41)61(69)70/
InChIKIBZZSRSBGJVJNY-UHFFFAOYSA-N
TotalMolweight1001.31
Molweight1001.31
MonoisotopicMass1000.52349
CLogP13.358
CLogS-8.349
H Acceptors10
H Donors6
TotalSurfaceArea763.75
Relative PSA0.16325
PolarSurfaceArea173.98
Druglikeness-14.571
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsunwanted atom
Shape Index0.40278
Fragments1
Non HAtoms72
NonCHAtoms13
Electronegative Atoms11
StereoCenters9
Rotatable Bond20
Rings Closures8
Small Rings8
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms39
Symmetricatoms3
AcidicOxygens2
StereoConunknown chirality

Request More Details | 2-[(2-boronophenyl)methoxy]-5-[(E)-1-[4-[(2-boronophenyl)methoxy]-3-carboxyphenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chlorobenzoic acid


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