(2R)-4-methyl-2-[(23S)-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]-2H-furan-5-one
PubChem CID: 46223682
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-4-methyl-2-[(23S)-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]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H19NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYDPSPGOURFSMI-NFBKMPQASA-N |
| Fcsp3 | 0.24 |
| Logs | -7.32 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.841 |
| Compound Name | (2R)-4-methyl-2-[(23S)-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]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 429.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.679253600000002 |
| Inchi | InChI=1S/C25H19NO6/c1-12-7-20(32-25(12)27)23-21-14(5-6-17-24(21)31-11-28-17)15-4-3-13-8-18-19(30-10-29-18)9-16(13)22(15)26(23)2/h3-9,20,23H,10-11H2,1-2H3/t20-,23-/m1/s1 |
| Smiles | CC1=C[C@@H](OC1=O)[C@@H]2C3=C(C=CC4=C3OCO4)C5=C(N2C)C6=CC7=C(C=C6C=C5)OCO7 |
| Nring | 7.0 |
| 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