(1R,10R,12R,15R,17S)-10-hydroxy-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraen-16-one
PubChem CID: 162992751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,10R,12R,15R,17S)-10-hydroxy-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPPCHINYJBDWMZ-NBQKNHDFSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.599 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.086 |
| Compound Name | (1R,10R,12R,15R,17S)-10-hydroxy-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraen-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8806288 |
| Inchi | InChI=1S/C20H24N2O2/c1-18(2)12-8-9-19(3)15(16(12)23)14(22-18)10-20(24)11-6-4-5-7-13(11)21-17(19)20/h4-7,12,14-15,22,24H,8-10H2,1-3H3/t12-,14+,15-,19+,20+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=O)[C@@H]1[C@@H](C[C@@]4(C2=NC5=CC=CC=C54)O)NC3(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients