[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
PubChem CID: 163043019
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H41NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCTHOTYGOSXAKW-GRTORARTSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.987 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.721 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 495.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 495.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1106006000000015 |
| Inchi | InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)34-5)26(31,22(25)27)21(20(23)25)35-13(2)28/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC(=O)C)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Lycoctonum (Plant) Rel Props:Source_db:cmaup_ingredients