(21R,24S)-13-methoxy-5,7-dioxa-19-azahexacyclo[15.8.0.02,10.04,8.011,16.019,24]pentacosa-1(17),2,4(8),9,11(16),12,14-heptaen-21-ol
PubChem CID: 162955529
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (21R,24S)-13-methoxy-5,7-dioxa-19-azahexacyclo[15.8.0.02,10.04,8.011,16.019,24]pentacosa-1(17),2,4(8),9,11(16),12,14-heptaen-21-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKOPGSSLKSDTHF-UONOGXRCSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -6.9 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.121 |
| Compound Name | (21R,24S)-13-methoxy-5,7-dioxa-19-azahexacyclo[15.8.0.02,10.04,8.011,16.019,24]pentacosa-1(17),2,4(8),9,11(16),12,14-heptaen-21-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 377.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 377.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.010428000000001 |
| Inchi | InChI=1S/C23H23NO4/c1-26-15-4-5-16-18(7-15)20-9-23-22(27-12-28-23)8-19(20)17-6-13-2-3-14(25)10-24(13)11-21(16)17/h4-5,7-9,13-14,25H,2-3,6,10-12H2,1H3/t13-,14+/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C[C@@H]4CC[C@H](CN4C3)O)C5=CC6=C(C=C52)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phleum Pratense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients