(1R,9R,16R,18R,21S)-2-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylic acid
PubChem CID: 163026354
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| Topological Polar Surface Area | 60.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,9R,16R,18R,21S)-2-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJKNDUBIWGQYFI-NWRWZVFGSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.569 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.116 |
| Compound Name | (1R,9R,16R,18R,21S)-2-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8874600307692306 |
| Inchi | InChI=1S/C21H24N2O3/c24-13-23-16-5-2-1-4-14(16)20-9-11-22-10-3-6-19(18(20)22)7-8-21(20,23)15(12-19)17(25)26/h1-2,4-5,13,15,18H,3,6-12H2,(H,25,26)/t15-,18-,19+,20+,21+/m0/s1 |
| Smiles | C1C[C@@]23CC[C@@]4([C@@H](C2)C(=O)O)[C@@]5([C@H]3N(C1)CC5)C6=CC=CC=C6N4C=O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients