(1S,2S,4S,6S,9R,10S,11S,13S,14R,15S,16S,17S,18S)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11,16-triol
PubChem CID: 101306713
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| Topological Polar Surface Area | 94.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,6S,9R,10S,11S,13S,14R,15S,16S,17S,18S)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C22H33NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDBHGJYAIYHBDR-XYDYDGTISA-N |
| Fcsp3 | 1.0 |
| Logs | -3.43 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.225 |
| Compound Name | (1S,2S,4S,6S,9R,10S,11S,13S,14R,15S,16S,17S,18S)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6140930000000009 |
| Inchi | InChI=1S/C22H33NO6/c1-4-23-9-19-13-6-11-17(23)21(13,15(24)7-16(19)29-19)14-5-10-12(27-2)8-20(11,25)22(14,26)18(10)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19-,20+,21+,22+/m1/s1 |
| Smiles | CCN1C[C@@]23[C@H]4C[C@H]5[C@@H]1[C@@]4([C@@H]6C[C@@H]7[C@H](C[C@]5([C@]6([C@H]7OC)O)O)OC)[C@H](C[C@@H]2O3)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients