(5S,12R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol
PubChem CID: 5316955
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S,12R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C22H33NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RLXRCZIALRMBJR-VLMPEQGLSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (5S,12R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 359.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4678620000000007 |
| Inchi | InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14?,15-,16?,17?,18-,19?,20-,21?,22?/m1/s1 |
| Smiles | C[C@]12CCCC34[C@@H]1CC(C56C3CC(CC5)C(=C)[C@H]6O)OC4N(C2)CCO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients