methyl (1R,2'S,5S,15R)-2'-ethyl-2'-hydroxy-3-methylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadeca-8(14),11-diene-15,5'-oxane]-12-carboxylate
PubChem CID: 162922548
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,2'S,5S,15R)-2'-ethyl-2'-hydroxy-3-methylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadeca-8(14),11-diene-15,5'-oxane]-12-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C23H33NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INNZHGHJFINUNM-LSUGYDDCSA-N |
| Fcsp3 | 0.782608695652174 |
| Rotatable Bond Count | 3.0 |
| Compound Name | methyl (1R,2'S,5S,15R)-2'-ethyl-2'-hydroxy-3-methylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadeca-8(14),11-diene-15,5'-oxane]-12-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 387.241 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 387.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 387.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0526240000000007 |
| Inchi | InChI=1S/C23H33NO4/c1-4-23(26)10-9-21(14-28-23)16-7-5-15-6-8-17-18(20(25)27-3)11-22(21,19(15)17)13-24(2)12-16/h16,26H,4-14H2,1-3H3/t16-,21-,22-,23+/m1/s1 |
| Smiles | CC[C@]1(CC[C@@]2(CO1)[C@@H]3CCC4=C5[C@@]2(CC(=C5CC4)C(=O)OC)CN(C3)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Przewalskia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients