(10R,14S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraen-14-ol
PubChem CID: 163092148
Connections displayed (default: 10).
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| Topological Polar Surface Area | 45.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10R,14S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraen-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H22N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFYMRFPMSFVBLE-QAKIGQEHSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.513 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.68 |
| Compound Name | (10R,14S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraen-14-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.173829600000001 |
| Inchi | InChI=1S/C20H22N2O2/c1-3-19-13-8-16-17-20(19,12-6-4-5-7-14(12)21-17)9-15(11(13)10-24-16)22(2)18(19)23/h3-7,11,13,15-16,18,23H,1,8-10H2,2H3/t11-,13+,15?,16?,18-,19?,20-/m0/s1 |
| Smiles | CN1[C@H](C2([C@@H]3CC4C5=NC6=CC=CC=C6[C@@]52CC1[C@H]3CO4)C=C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all