(1S,16S)-16-hydroxy-3,3,7,7,12,14,14-heptamethyl-6,13-diazatetracyclo[7.6.1.01,11.05,16]hexadeca-5,8,11-trien-10-one
PubChem CID: 145951734
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| Compound Synonyms | CHEMBL4175497 |
|---|---|
| Topological Polar Surface Area | 61.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,16S)-16-hydroxy-3,3,7,7,12,14,14-heptamethyl-6,13-diazatetracyclo[7.6.1.01,11.05,16]hexadeca-5,8,11-trien-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H30N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLTZLWRXMQFEQB-SFTDATJTSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.433 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.79 |
| Compound Name | (1S,16S)-16-hydroxy-3,3,7,7,12,14,14-heptamethyl-6,13-diazatetracyclo[7.6.1.01,11.05,16]hexadeca-5,8,11-trien-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.231 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3808946000000004 |
| Inchi | InChI=1S/C21H30N2O2/c1-12-15-16(24)13-8-18(4,5)23-14-9-17(2,3)10-20(15,21(13,14)25)11-19(6,7)22-12/h8,22,25H,9-11H2,1-7H3/t20-,21-/m0/s1 |
| Smiles | CC1=C2C(=O)C3=CC(N=C4[C@@]3([C@@]2(CC(C4)(C)C)CC(N1)(C)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients