Cyclovirobuxine C
PubChem CID: 442973
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| Compound Synonyms | Cyclovirobuxine C, 30276-35-8, (1S,3R,6S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol, C10801, CHEBI:4032, DTXSID10332026, AKOS032962090, NS00094637, Q27106289 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C27H48N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDOHCEDWHOEHNL-ZUDQDPCPSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.277 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.743 |
| Compound Name | Cyclovirobuxine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.377 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.917302800000002 |
| Inchi | InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)N(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients