Cryptophycin 50
PubChem CID: 10722801
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| Compound Synonyms | Cryptophycin-50, Cryptophycin 50, Cryptophycin 49, CHEBI:212683, KBYSXVZAIWIWEC-WOFDPGDDSA-N, (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-3-propyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,6R,10R,16S,E)-10-(3-chloro-4-methoxybenzyl)-6-methyl-16-((S)-1-((2R,3R)-3-phenyloxiran-2-yl)ethyl)-3-propyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetraone |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-3-propyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C34H41ClN2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBYSXVZAIWIWEC-WOFDPGDDSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -5.073 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.152 |
| Compound Name | Cryptophycin 50 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.255 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.255 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 641.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.396831533333334 |
| Inchi | InChI=1S/C34H41ClN2O8/c1-5-10-28-34(41)43-26(21(3)30-31(45-30)23-11-7-6-8-12-23)13-9-14-29(38)37-25(32(39)36-19-20(2)33(40)44-28)18-22-15-16-27(42-4)24(35)17-22/h6-9,11-12,14-17,20-21,25-26,28,30-31H,5,10,13,18-19H2,1-4H3,(H,36,39)(H,37,38)/b14-9+/t20-,21+,25-,26+,28+,30-,31-/m1/s1 |
| Smiles | CCC[C@H]1C(=O)O[C@@H](C/C=C/C(=O)N[C@@H](C(=O)NC[C@H](C(=O)O1)C)CC2=CC(=C(C=C2)OC)Cl)[C@H](C)[C@@H]3[C@H](O3)C4=CC=CC=C4 |
| 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