N-[(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine
PubChem CID: 163189134
Connections displayed (default: 10).
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| Topological Polar Surface Area | 28.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N-[(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C26H33ClN2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVKHZNMECJZECY-UMIISBCRSA-N |
| Fcsp3 | 0.5 |
| Logs | -7.133 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.635 |
| Compound Name | N-[(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.233 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 409.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.791060572413794 |
| Inchi | InChI=1S/C26H33ClN2/c1-9-24(3,4)22-21-19-15(12-11-13-17(19)29-22)25(5,6)16-14-18(27)26(7,10-2)23(28-8)20(16)21/h9-13,16,18,20,23,29H,1-2,8,14H2,3-7H3/t16-,18+,20-,23+,26-/m0/s1 |
| Smiles | C[C@@]1([C@@H](C[C@H]2[C@H]([C@H]1N=C)C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)Cl)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients