(5R,17S)-5-ethyl-17-hydroxy-1,9-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-9,11,13,15-tetraen-2-one
PubChem CID: 24860012
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,17S)-5-ethyl-17-hydroxy-1,9-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-9,11,13,15-tetraen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C17H20N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOMCYMUBCISXNJ-IAGOWNOFSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.469 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.701 |
| Compound Name | (5R,17S)-5-ethyl-17-hydroxy-1,9-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-9,11,13,15-tetraen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.756454371428571 |
| Inchi | InChI=1S/C17H20N2O2/c1-2-16-9-5-11-18-15-12-6-3-4-7-13(12)19(17(15,16)21)14(20)8-10-16/h3-4,6-7,21H,2,5,8-11H2,1H3/t16-,17-/m1/s1 |
| Smiles | CC[C@]12CCCN=C3[C@@]1(N(C(=O)CC2)C4=CC=CC=C43)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients