(23S)-12-methoxy-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: 162918177
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (23S)-12-methoxy-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 | C21H17NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRCWKBAFKDYSFR-NRFANRHFSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -1.473 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.318 |
| Compound Name | (23S)-12-methoxy-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 | 0.0 |
| Exact Mass | 379.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7791387428571435 |
| Inchi | InChI=1S/C21H17NO6/c1-22-19-12-7-15-14(26-8-27-15)5-10(12)6-16(24-2)17(19)11-3-4-13-20(28-9-25-13)18(11)21(22)23/h3-7,21,23H,8-9H2,1-2H3/t21-/m0/s1 |
| Smiles | CN1[C@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4OC)OCO6)O |
| Nring | 1.0 |
| 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