methyl (1R,2'S,5S,9S,11R,12R,15R)-2'-ethyl-2',9-dihydroxy-3-methylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate
PubChem CID: 162861751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,2'S,5S,9S,11R,12R,15R)-2'-ethyl-2',9-dihydroxy-3-methylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQSUAFILVQFOIV-AEYAFFKOSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.435 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.433 |
| Compound Name | methyl (1R,2'S,5S,9S,11R,12R,15R)-2'-ethyl-2',9-dihydroxy-3-methylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 405.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5847170000000017 |
| Inchi | InChI=1S/C23H35NO5/c1-4-23(27)8-7-21(13-29-23)14-5-6-15-18(25)9-16-17(20(26)28-3)10-22(21,19(15)16)12-24(2)11-14/h14,16-18,25,27H,4-13H2,1-3H3/t14-,16-,17-,18+,21-,22-,23+/m1/s1 |
| Smiles | CC[C@]1(CC[C@@]2(CO1)[C@@H]3CCC4=C5[C@@]2(C[C@H]([C@H]5C[C@@H]4O)C(=O)OC)CN(C3)C)O |
| Nring | 5.0 |
| 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