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Cryptophycin 176

PubChem CID: 21591965

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Compound Synonyms Cryptophycin 176, Cryptophycin-176, (3S,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,10R,13E,16S)-10-((3-chloro-4-hydroxyphenyl)methyl)-3-(2-methylpropyl)-16-((1S)-1-((2R,3R)-3-phenyloxiran-2-yl)ethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, CHEMBL452431, CHEBI:200969, DTXSID001334280, 186593-86-2
Topological Polar Surface Area 144.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (3S,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Prediction Hob 0.0
Xlogp 5.3
Molecular Formula C33H39ClN2O8
Prediction Swissadme 0.0
Inchi Key ZOBPQYRFOOKIQZ-JZZSZVNESA-N
Fcsp3 0.4545454545454545
Logs -4.712
Rotatable Bond Count 7.0
Logd 4.251
Compound Name Cryptophycin 176
Prediction Hob Swissadme 0.0
Exact Mass 626.239
Formal Charge 0.0
Monoisotopic Mass 626.239
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 627.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -7.090548981818184
Inchi InChI=1S/C33H39ClN2O8/c1-19(2)16-27-33(41)43-26(20(3)30-31(44-30)22-8-5-4-6-9-22)10-7-11-28(38)36-24(32(40)35-15-14-29(39)42-27)18-21-12-13-25(37)23(34)17-21/h4-9,11-13,17,19-20,24,26-27,30-31,37H,10,14-16,18H2,1-3H3,(H,35,40)(H,36,38)/b11-7+/t20-,24+,26-,27-,30+,31+/m0/s1
Smiles C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O1)CC(C)C)CC2=CC(=C(C=C2)O)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4
Nring 4.0
Defined Bond Stereocenter Count 1.0