Cryptophycin 28
PubChem CID: 10508182
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| Compound Synonyms | Cryptophycin 28, Cryptophycin-28, (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,6R,10R,13E,16R)-10-((3-chloro-4-methoxyphenyl)methyl)-6-methyl-3-(2-methylpropyl)-16-((E)-3-phenylprop-2-enyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, 168482-39-1, CHEMBL266856, CHEBI:217640, YMZVKVLSUBCSND-DWEOSBBHSA-N, DTXSID301046177 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C34H41ClN2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMZVKVLSUBCSND-DWEOSBBHSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -5.462 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.805 |
| Compound Name | Cryptophycin 28 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.26 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 625.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.944722581818183 |
| Inchi | InChI=1S/C34H41ClN2O7/c1-22(2)18-30-34(41)43-26(13-8-12-24-10-6-5-7-11-24)14-9-15-31(38)37-28(32(39)36-21-23(3)33(40)44-30)20-25-16-17-29(42-4)27(35)19-25/h5-12,15-17,19,22-23,26,28,30H,13-14,18,20-21H2,1-4H3,(H,36,39)(H,37,38)/b12-8+,15-9+/t23-,26-,28-,30+/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/C=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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