Cryptophycin 326
PubChem CID: 11169871
Connections displayed (default: 10).
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| Compound Synonyms | Cryptophycin 326, Cryptophycin-326, (3S,10R,13E,16S)-10-[(3,5-dichloro-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, CHEMBL502931, CHEBI:216823, DTXSID001046873, 741730-84-7 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| 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 | 6.0 |
| Iupac Name | (3S,10R,13E,16S)-10-[(3,5-dichloro-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 | 6.2 |
| Molecular Formula | C34H40Cl2N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMKDWVQADDGVPU-QXLIMSJFSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -5.604 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.139 |
| Compound Name | Cryptophycin 326 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.216 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 675.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.91480067826087 |
| Inchi | InChI=1S/C34H40Cl2N2O8/c1-19(2)15-27-34(42)45-26(20(3)30-31(46-30)22-9-6-5-7-10-22)11-8-12-28(39)38-25(33(41)37-14-13-29(40)44-27)18-21-16-23(35)32(43-4)24(36)17-21/h5-10,12,16-17,19-20,25-27,30-31H,11,13-15,18H2,1-4H3,(H,37,41)(H,38,39)/b12-8+/t20-,25+,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)Cl)OC)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all