(1R,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-one
PubChem CID: 162868628
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H29NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQTRPSHLFTZYHC-UIJCFEMGSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.724 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.673 |
| Compound Name | (1R,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.22 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 351.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.833191846153846 |
| Inchi | InChI=1S/C23H29NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,24,26H,9-13H2,1-4H3/t14-,21+,22-,23+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@]1(CC[C@@H]3[C@]2(C4=C(C3)C5=CC=CC=C5N4)C)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients