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Cryptophycin 175

PubChem CID: 10604522

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Compound Synonyms Cryptophycin 175, (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, Cryptophycin-175, (3S,6R,10R,13E,16S)-10-((3,5-dichloro-4-methoxyphenyl)methyl)-6-methyl-3-(2-methylpropyl)-16-((E,2R)-4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, CHEMBL506269, CHEBI:200097, DTXSID701236352, 186593-83-9
Topological Polar Surface Area 120.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Prediction Hob 0.0
Xlogp 7.7
Molecular Formula C35H42Cl2N2O7
Prediction Swissadme 0.0
Inchi Key WTWQLCDDGYJOLG-GAWFYVAGSA-N
Fcsp3 0.4285714285714285
Logs -5.74
Rotatable Bond Count 8.0
Logd 4.342
Compound Name Cryptophycin 175
Prediction Hob Swissadme 0.0
Exact Mass 672.237
Formal Charge 0.0
Monoisotopic Mass 672.237
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 673.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 2.0
Esol -8.84127427826087
Inchi InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9+,15-14+/t22-,23-,28-,29+,30+/m1/s1
Smiles C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C(=C3)Cl)OC)Cl
Nring 3.0
Defined Bond Stereocenter Count 2.0