(5R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
PubChem CID: 5321389
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C22H29NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSSPOBAEOOLGAT-PBOKDDPUSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (5R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.215 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 355.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 355.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9733636000000008 |
| Inchi | InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11?,12?,14?,15?,16?,17?,18-,19?,20-,21?,22?/m1/s1 |
| Smiles | CCN1C2C3CC4C2(C5CC[C@]4(C1O5)C)C6C37CC(C(=C)[C@H]7O)C(=O)C6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients