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Cryptophycin 21

PubChem CID: 10508360

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Compound Synonyms Cryptophycin 21, CHEMBL502895, SCHEMBL10048476, ATKRDMWWPRZLSY-BJJCRNJMSA-N, DTXSID401046568, 168569-15-1
Topological Polar Surface Area 133.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)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 5.6
Molecular Formula C34H41ClN2O8
Prediction Swissadme 0.0
Inchi Key ATKRDMWWPRZLSY-BJJCRNJMSA-N
Fcsp3 0.4705882352941176
Logs -5.395
Rotatable Bond Count 8.0
Logd 4.068
Compound Name Cryptophycin 21
Prediction Hob Swissadme 0.0
Exact Mass 640.255
Formal Charge 0.0
Monoisotopic Mass 640.255
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 641.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -7.308631533333335
Inchi InChI=1S/C34H41ClN2O8/c1-20(2)17-28-34(41)44-26(21(3)31-32(45-31)23-9-6-5-7-10-23)11-8-12-29(38)37-25(33(40)36-16-15-30(39)43-28)19-22-13-14-27(42-4)24(35)18-22/h5-10,12-14,18,20-21,25-26,28,31-32H,11,15-17,19H2,1-4H3,(H,36,40)(H,37,38)/b12-8+/t21-,25+,26-,28-,31+,32+/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)OC)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4
Nring 4.0
Defined Bond Stereocenter Count 1.0