Cryptophycin-49
PubChem CID: 11802061
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cryptophycin-49, CHEBI:217223, DTXSID201098975, 168482-43-7 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| 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-propyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C34H41ClN2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEERJYOOOZZKJG-WZRSQFIPSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -4.952 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.385 |
| Compound Name | Cryptophycin-49 |
| 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 | -7.875422581818182 |
| Inchi | InChI=1S/C34H41ClN2O7/c1-5-10-30-34(41)43-28(22(2)15-16-24-11-7-6-8-12-24)13-9-14-31(38)37-27(32(39)36-21-23(3)33(40)44-30)20-25-17-18-29(42-4)26(35)19-25/h6-9,11-12,14-19,22-23,27-28,30H,5,10,13,20-21H2,1-4H3,(H,36,39)(H,37,38)/b14-9+,16-15+/t22-,23-,27-,28+,30+/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=C/C3=CC=CC=C3 |
| 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