(1S,21S)-16-methoxy-21-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-ol
PubChem CID: 162956049
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,21S)-16-methoxy-21-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UESUIYAYTRPCDQ-WLRWDXFRSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.168 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.256 |
| Compound Name | (1S,21S)-16-methoxy-21-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.192724200000001 |
| Inchi | InChI=1S/C20H21NO4/c1-11-13-3-4-16(22)20(23-2)15(13)9-21-6-5-12-7-17-18(25-10-24-17)8-14(12)19(11)21/h3-4,7-8,11,19,22H,5-6,9-10H2,1-2H3/t11-,19-/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC4=C(C=C3CCN2CC5=C1C=CC(=C5OC)O)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dovyalis Hebecarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eremophila Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixeris Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Taxillus Yadoriki (Plant) Rel Props:Source_db:cmaup_ingredients