(1S,2R,3S,4S,5R,6S,11R)-4,6-dihydroxy-11-[(1R)-1-hydroxypropyl]-4'-methoxy-3,3'-dimethylspiro[10-azatricyclo[8.4.0.02,6]tetradecane-5,5'-furan]-2'-one
PubChem CID: 102157085
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| Topological Polar Surface Area | 99.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,3S,4S,5R,6S,11R)-4,6-dihydroxy-11-[(1R)-1-hydroxypropyl]-4'-methoxy-3,3'-dimethylspiro[10-azatricyclo[8.4.0.02,6]tetradecane-5,5'-furan]-2'-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C22H35NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTDYHFFIUWALHQ-BNDYPTBJSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (1S,2R,3S,4S,5R,6S,11R)-4,6-dihydroxy-11-[(1R)-1-hydroxypropyl]-4'-methoxy-3,3'-dimethylspiro[10-azatricyclo[8.4.0.02,6]tetradecane-5,5'-furan]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.246 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 409.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 409.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0189426000000013 |
| Inchi | InChI=1S/C22H35NO6/c1-5-16(24)14-8-6-9-15-17-12(2)18(25)22(19(28-4)13(3)20(26)29-22)21(17,27)10-7-11-23(14)15/h12,14-18,24-25,27H,5-11H2,1-4H3/t12-,14+,15-,16+,17+,18-,21-,22-/m0/s1 |
| Smiles | CC[C@H]([C@H]1CCC[C@@H]2N1CCC[C@@]3([C@@H]2[C@@H]([C@@H]([C@]34C(=C(C(=O)O4)C)OC)O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients