9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
PubChem CID: 5320172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C28H47NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBMXONPUBFQLKA-UHFFFAOYSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -5.602 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.713 |
| Compound Name | 9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.361 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 429.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.170971800000002 |
| Inchi | InChI=1S/C28H47NO2/c1-16-6-9-26(29(5)15-16)18(3)20-7-8-21-22(17(20)2)13-24-23(21)14-27(31)25-12-19(30)10-11-28(24,25)4/h16-26,30H,6-15H2,1-5H3 |
| Smiles | CC1CCC(N(C1)C)C(C)C2CCC3C(C2C)CC4C3CC(=O)C5C4(CCC(C5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients