(23S)-11,12-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-ol
PubChem CID: 162929072
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (23S)-11,12-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H19NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAADEEPBPGUGSI-QFIPXVFZSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -5.78 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.333 |
| Compound Name | (23S)-11,12-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 409.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 409.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.852209466666668 |
| Inchi | InChI=1S/C22H19NO7/c1-23-18-11-6-14-15(29-8-28-14)7-12(11)19(25-2)21(26-3)16(18)10-4-5-13-20(30-9-27-13)17(10)22(23)24/h4-7,22,24H,8-9H2,1-3H3/t22-/m0/s1 |
| Smiles | CN1[C@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C(=C4OC)OC)OCO6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients