(12S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
PubChem CID: 5315577
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C26H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZZQZWQHKWTQRO-PARBQGIISA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -4.511 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.631 |
| Compound Name | (12S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 399.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.631737800000002 |
| Inchi | InChI=1S/C26H41NO2/c1-16(27(6)7)21-17(28)14-24(5)19-9-8-18-22(2,3)20(29)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h10-11,16-19,21,28H,8-9,12-15H2,1-7H3/t16?,17?,18?,19?,21?,23-,24+,25?,26?/m1/s1 |
| Smiles | CC(C1C(C[C@@]2([C@@]1(CCC34C2CCC5C3(C4)C=CC(=O)C5(C)C)C)C)O)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients