(1R,2R,5S,9R,10S,12S)-5,12-dihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
PubChem CID: 163002139
Connections displayed (default: 10).
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| Topological Polar Surface Area | 64.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,5S,9R,10S,12S)-5,12-dihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C15H24N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQOAPEVXJVZPHW-PRFQISJJSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -0.589 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.064 |
| Compound Name | (1R,2R,5S,9R,10S,12S)-5,12-dihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6097815999999998 |
| Inchi | InChI=1S/C15H24N2O3/c18-11-3-4-16-7-9-5-10(13(16)6-11)8-17-12(9)1-2-14(19)15(17)20/h9-14,18-19H,1-8H2/t9-,10-,11+,12-,13+,14+/m1/s1 |
| Smiles | C1C[C@@H](C(=O)N2[C@H]1[C@@H]3C[C@H](C2)[C@@H]4C[C@H](CCN4C3)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brickellia Cylindracea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calocephalus Citreus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Medicaginea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eria Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eria Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Stenanthera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Genista Pichisermolliana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Polyalthia Barnesii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psychotria St (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rubus Lambertianus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sidastrum Burrerense (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Stevia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Striga Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Yucca Recurvifolia (Plant) Rel Props:Source_db:cmaup_ingredients