Bixmicrophylline B
PubChem CID: 45271307
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| Compound Synonyms | bixmicrophylline B, (1S,3R,6S,11S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo(9.7.0.01,3.03,8.012,16)octadecan-14-one, (1S,3R,6S,11S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one, CHEMBL552303 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,6S,11S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C24H35NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGADTGZXHGYDQJ-QOLDVVLXSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.161 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.895 |
| Compound Name | Bixmicrophylline B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 353.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.964809999999999 |
| Inchi | InChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3/b16-6-/t17?,18-,20-,21+,22-,23+,24-/m0/s1 |
| Smiles | C/C=C\1/C(=O)C[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5=C)NC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all