calyciphylline P
PubChem CID: 45270581
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | calyciphylline P, CHEMBL564739 |
|---|---|
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3S,7R,13R,14R)-2-[3-(1,4-dimethyl-2-oxabicyclo[3.2.1]octan-4-yl)-3-hydroxypropyl]-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-11-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C31H51NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJVQEBCZTWQTIQ-ULWIXKQCSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.594 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.254 |
| Compound Name | calyciphylline P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 485.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 485.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 485.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.207168600000001 |
| Inchi | InChI=1S/C31H51NO3/c1-19(2)21-9-14-29(5)22-10-15-30-12-6-7-23(30)31(29,25(21)32(30)26(22)34)16-11-24(33)28(4)18-35-27(3)13-8-20(28)17-27/h19-26,33-34H,6-18H2,1-5H3/t20?,21-,22?,23-,24?,25-,26?,27?,28?,29+,30-,31+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2(C3CC[C@]45CCC[C@H]4[C@]2([C@@H]1N5C3O)CCC(C6(COC7(CCC6C7)C)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients