Cryptophycin 19
PubChem CID: 10555920
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| Compound Synonyms | Cryptophycin 19, Cryptophycin-19, 168482-37-9, CHEBI:203151, OVOJAAKFACTXHX-IJAGWASISA-N, DTXSID801046110, (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-3-propan-2-yl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-3-propan-2-yl-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 | OVOJAAKFACTXHX-IJAGWASISA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -4.648 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.845 |
| Compound Name | Cryptophycin 19 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.991822581818185 |
| Inchi | InChI=1S/C34H41ClN2O7/c1-21(2)31-34(41)43-28(22(3)14-15-24-10-7-6-8-11-24)12-9-13-30(38)37-27(32(39)36-20-23(4)33(40)44-31)19-25-16-17-29(42-5)26(35)18-25/h6-11,13-18,21-23,27-28,31H,12,19-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+,15-14+/t22-,23-,27-,28+,31+/m1/s1 |
| Smiles | C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)C(C)C)[C@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)Cl |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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