Puqienine B
PubChem CID: 11419389
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| Compound Synonyms | PUQIENINE B, (3S,4aS,6aR,6bS,9R,11aS,11bR)-3-hydroxy-9-((1R)-1-((2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl)-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo(a)fluoren-5-one, (3S,4aS,6aR,6bS,9R,11aS,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one, CHEMBL501714, 848644-15-5 |
|---|---|
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aS,6aR,6bS,9R,11aS,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C28H45NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RITHKXDOKOLLCZ-PXRUYVGHSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.364 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.257 |
| Compound Name | Puqienine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 443.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 443.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7519664000000015 |
| Inchi | InChI=1S/C28H45NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h15,17-20,22-24,26-27,30,32H,6-14H2,1-5H3/t15-,17-,18+,19+,20-,22+,23+,24-,26-,27-,28-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H](N(C1)C)[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=C2C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Puqiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all