Cryptophycin E
PubChem CID: 11765188
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| Compound Synonyms | Cryptophycin E, Cryptophycin 5, Cryptophycin E methyl ester, CHEBI:203772, DTXSID701309202, 125546-14-7, [(E,2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(E,2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C36H47ClN2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGAUXAIUGBBANH-FFGCSCSXSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.387 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.054 |
| Compound Name | Cryptophycin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.297 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.297 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 687.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.073426000000002 |
| Inchi | InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/b14-10+/t22-,23+,27+,28+,29+,32-,33-/m1/s1 |
| Smiles | C[C@H](CNC(=O)[C@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)OC(=O)[C@H](CC(C)C)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients