Calyciphylline N
PubChem CID: 25209367
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| Compound Synonyms | calyciphylline N, methyl (1S,5S,6R,9S,10S,16R,17R,20R)-20-hydroxy-5,9-dimethyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19)-diene-17-carboxylate, methyl (1S,5S,6R,9S,10S,16R,17R,20R)-20-hydroxy-5,9-dimethyl-3-azahexacyclo(11.5.1.16,10.01,9.02,6.016,19)icosa-2,13(19)-diene-17-carboxylate, CHEMBL563396, 1103670-13-8 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,5S,6R,9S,10S,16R,17R,20R)-20-hydroxy-5,9-dimethyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19)-diene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H31NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGNHYBVLNTWPIF-SVNJQFOBSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.246 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.221 |
| Compound Name | Calyciphylline N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 369.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 369.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.114031 |
| Inchi | InChI=1S/C23H31NO3/c1-12-11-24-20-22(12)9-8-21(2)16(18(22)25)7-5-13-4-6-14-15(19(26)27-3)10-23(20,21)17(13)14/h12,14-16,18,25H,4-11H2,1-3H3/t12-,14-,15-,16-,18-,21+,22+,23+/m1/s1 |
| Smiles | C[C@@H]1CN=C2[C@@]13CC[C@@]4([C@]25C[C@H]([C@@H]6C5=C(CC6)CC[C@@H]4[C@H]3O)C(=O)OC)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