Cryptophycin 43
PubChem CID: 10769731
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cryptophycin 43, Cryptophycin-43, (3S,6R,10R,13E,16S)-10-((4-hydroxyphenyl)methyl)-6-methyl-3-(2-methylpropyl)-16-((2R,3E)-4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,6R,10R,13E,16S)-10-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, CHEBI:205054, DTXSID701046593, (3S,6R,10R,13E,16S)-10-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C34H42N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPPCENBEKXDXSB-WGEPZXCHSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.929 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.426 |
| Compound Name | Cryptophycin 43 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.299 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.404957027906978 |
| Inchi | InChI=1S/C34H42N2O7/c1-22(2)19-30-34(41)42-29(23(3)13-14-25-9-6-5-7-10-25)11-8-12-31(38)36-28(20-26-15-17-27(37)18-16-26)32(39)35-21-24(4)33(40)43-30/h5-10,12-18,22-24,28-30,37H,11,19-21H2,1-4H3,(H,35,39)(H,36,38)/b12-8+,14-13+/t23-,24-,28-,29+,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@H](C)/C=C/C2=CC=CC=C2)CC3=CC=C(C=C3)O |
| 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 - 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