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Cryptophycin 38

PubChem CID: 10699481

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Compound Synonyms Cryptophycin 38, Cryptophycin-38, CHEMBL450143, SCHEMBL7744493, CHEBI:200709, PSNOPSMXOBPNNV-PJIUNSFYSA-N, (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, 179093-39-1
Topological Polar Surface Area 133.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Prediction Hob 0.0
Xlogp 6.2
Molecular Formula C35H43ClN2O8
Prediction Swissadme 0.0
Inchi Key PSNOPSMXOBPNNV-PJIUNSFYSA-N
Fcsp3 0.4857142857142857
Logs -5.594
Rotatable Bond Count 8.0
Logd 3.884
Compound Name Cryptophycin 38
Prediction Hob Swissadme 0.0
Exact Mass 654.271
Formal Charge 0.0
Monoisotopic Mass 654.271
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 655.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Esol -7.756709078260871
Inchi InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31+,32+/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@H]2[C@@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl
Nring 4.0
Defined Bond Stereocenter Count 1.0