(1S,19R,20S)-5,7-dioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraen-19-ol
PubChem CID: 162873838
Connections displayed (default: 10).
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| Topological Polar Surface Area | 41.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,19R,20S)-5,7-dioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraen-19-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H19NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGHIWDRDGKPXRY-KBRIMQKVSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -1.543 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.947 |
| Compound Name | (1S,19R,20S)-5,7-dioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraen-19-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.740304771428571 |
| Inchi | InChI=1S/C17H19NO3/c19-13-4-3-10-2-1-5-18-8-11-6-14-15(21-9-20-14)7-12(11)16(13)17(10)18/h3,6-7,13,16-17,19H,1-2,4-5,8-9H2/t13-,16-,17-/m1/s1 |
| Smiles | C1CC2=CC[C@H]([C@@H]3[C@@H]2N(C1)CC4=CC5=C(C=C34)OCO5)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllis Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients