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]acetic acid
PubChem CID: 162918514
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 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]acetic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C22H17NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLIRCDHFNFQJJZ-OAHLLOKOSA-N |
| Fcsp3 | 0.2272727272727272 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 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]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.106 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 391.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 391.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8423256620689665 |
| Inchi | InChI=1S/C22H17NO6/c1-23-15(8-19(24)25)20-12(4-5-16-22(20)29-10-26-16)13-3-2-11-6-17-18(28-9-27-17)7-14(11)21(13)23/h2-7,15H,8-10H2,1H3,(H,24,25)/t15-/m1/s1 |
| Smiles | CN1[C@@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)O |
| 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 Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients