(1S,2R,3S,4R,5R,6S,8R,9S,10R,13R,14R,16S,17S,18R)-8-amino-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,14-triol
PubChem CID: 101239158
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2R,3S,4R,5R,6S,8R,9S,10R,13R,14R,16S,17S,18R)-8-amino-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,14-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C25H42N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWUFSCXXMINYCW-DCQLVONUSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.347 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.628 |
| Compound Name | (1S,2R,3S,4R,5R,6S,8R,9S,10R,13R,14R,16S,17S,18R)-8-amino-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,14-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.302181200000001 |
| Inchi | InChI=1S/C25H42N2O7/c1-6-27-10-22(11-31-2)13(28)7-14(32-3)25-12-8-24(30)15(33-4)9-23(26,16(12)21(24)29)17(20(25)27)18(34-5)19(22)25/h12-21,28-30H,6-11,26H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+,25+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6O)O)OC)N)OC)OC)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients