Cryptophycin 31
PubChem CID: 10556556
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cryptophycin 31, Cryptophycin-31, CHEBI:203755, JZEHVSOMRIGJDV-GBGDOJRGSA-N, DTXSID401335292, 171674-92-3, (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)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 | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)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 | 6.8 |
| Molecular Formula | C35H42Cl2N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZEHVSOMRIGJDV-GBGDOJRGSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -6.003 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.184 |
| Compound Name | Cryptophycin 31 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.232 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 689.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.356760770212768 |
| Inchi | InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21+,26-,27+,28+,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)OC)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