CID 12308806
PubChem CID: 12308806
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| Compound Synonyms | 3296-11-5, Cyclomicrobuxine, 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-(Dimethylamino)-14-hydroxy-12,16-dimethyl-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone, 3-(dimethylamino)-16-hydroxy-14-methyl-4-methylene-9,19-cyclo-5-pregnan-20-one |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-(dimethylamino)-14-hydroxy-12,16-dimethyl-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C25H39NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNRVDDAXIDKEFJ-VGAWZIALSA-N |
| Fcsp3 | 0.88 |
| Logs | -4.173 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.514 |
| Compound Name | CID 12308806 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 385.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.047070400000001 |
| Inchi | InChI=1S/C25H39NO2/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)27)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)26(5)6/h17-21,28H,1,7-14H2,2-6H3/t17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1 |
| Smiles | CC(=O)[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)N(C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all