2-methoxy-4-[(E)-2-[(23R)-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-yl]ethenyl]phenol
PubChem CID: 163071510
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-methoxy-4-[(E)-2-[(23R)-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-yl]ethenyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C29H23NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPUBAPAANAAZBG-RPZUPEABSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -7.867 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.182 |
| Compound Name | 2-methoxy-4-[(E)-2-[(23R)-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-yl]ethenyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 481.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 481.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 481.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.9036470222222235 |
| Inchi | InChI=1S/C29H23NO6/c1-30-21(8-3-16-4-9-22(31)24(11-16)32-2)27-18(7-10-23-29(27)36-15-33-23)19-6-5-17-12-25-26(35-14-34-25)13-20(17)28(19)30/h3-13,21,31H,14-15H2,1-2H3/b8-3+/t21-/m1/s1 |
| Smiles | CN1[C@@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)/C=C/C7=CC(=C(C=C7)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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