Calyciphylline O
PubChem CID: 45270575
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| Compound Synonyms | calyciphylline O, CHEMBL564566, 1103670-16-1 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 3-[(1S,2R,3R,7R,9S,13R,14R)-9-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H37NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SCMNGYBPXCTRJK-WETHKJPGSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -4.346 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.474 |
| Compound Name | Calyciphylline O |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 375.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 375.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3836286 |
| Inchi | InChI=1S/C23H37NO3/c1-13(2)14-7-10-21(3)18-15(25)12-22-9-5-6-16(22)23(21,11-8-17(26)27-4)19(14)24-20(18)22/h13-16,18-20,24-25H,5-12H2,1-4H3/t14-,15+,16-,18?,19-,20?,21+,22-,23+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2(C3[C@H](C[C@@]45C3N[C@H]1[C@@]2([C@@H]4CCC5)CCC(=O)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients