(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S,19S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16,19-pentol
PubChem CID: 101712964
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S,19S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16,19-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C24H39NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PACJVUADJWQCJC-KSMYUHEWSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.376 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.226 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S,19S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16,19-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.268 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 469.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1046650000000013 |
| Inchi | InChI=1S/C24H39NO8/c1-5-25-9-21(10-31-2)7-6-12(26)23-15-14-16(27)13(17(15)28)11(32-3)8-22(14,29)24(30,20(23)25)19(33-4)18(21)23/h11-20,26-30H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17+,18+,19-,20-,21-,22+,23+,24+/m0/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]6[C@@H]([C@H]5[C@H]4[C@@H]6O)O)OC)O)O)OC)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients