(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-4,8-diol
PubChem CID: 102511303
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-4,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C21H31NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJSOPBATEOQJSE-AKTDKUJDSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.749 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.345 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-4,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 361.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 361.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1066884000000003 |
| Inchi | InChI=1S/C21H31NO4/c1-19-5-4-15(26-3)21-11-6-10-13(25-2)8-20(24,16(11)17(10)23)12(7-14(19)21)18(21)22-9-19/h9-18,23-24H,4-8H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,18-,19+,20+,21-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@@]34[C@@H]1C[C@@H]([C@H]3N=C2)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erica Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients