(1R,3R,6S,8R,11S,12S,15E,16S)-6-(dimethylamino)-15-ethylidene-7,7,11,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
PubChem CID: 163022239
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 20.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3R,6S,8R,11S,12S,15E,16S)-6-(dimethylamino)-15-ethylidene-7,7,11,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C27H43NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJCQKCYHGHOOCN-YQLZLQRESA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.915 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.832 |
| Compound Name | (1R,3R,6S,8R,11S,12S,15E,16S)-6-(dimethylamino)-15-ethylidene-7,7,11,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 397.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 397.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.510811400000001 |
| Inchi | InChI=1S/C27H43NO/c1-9-18-19(29)16-25(6)23(18,4)14-15-27-17-26(27)13-11-21(28(7)8)22(2,3)20(26)10-12-24(25,27)5/h9,20-21H,10-17H2,1-8H3/b18-9-/t20-,21-,23+,24-,25+,26+,27-/m0/s1 |
| Smiles | C/C=C\1/C(=O)C[C@@]2([C@@]1(CC[C@]34[C@]2(CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nagarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients