Cryptophycin 23
PubChem CID: 10699692
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| Compound Synonyms | Cryptophycin-23, Cryptophycin 23, CHEBI:207685, WNKVYYZASJQZMX-YFBMXWBHSA-N, (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-6-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 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-6-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 | 6.5 |
| Molecular Formula | C34H40Cl2N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNKVYYZASJQZMX-YFBMXWBHSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.438 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.283 |
| Compound Name | Cryptophycin 23 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.13830067826087 |
| Inchi | InChI=1S/C34H40Cl2N2O8/c1-18(2)13-27-34(43)44-26(20(4)30-31(46-30)22-9-6-5-7-10-22)11-8-12-28(39)38-25(32(41)37-17-19(3)33(42)45-27)16-21-14-23(35)29(40)24(36)15-21/h5-10,12,14-15,18-20,25-27,30-31,40H,11,13,16-17H2,1-4H3,(H,37,41)(H,38,39)/b12-8+/t19-,20+,25-,26+,27+,30-,31-/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)Cl)O)Cl |
| 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 - 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