Grandilodine B, (rel)-
PubChem CID: 53356000
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| Compound Synonyms | Grandilodine B, (rel)-, CHEBI:68088, Q27136578 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | trimethyl (1R,9S,16R,18S)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H26N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOHFPFMHDXIAOK-JUJUEEDWSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.01 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.159 |
| Compound Name | Grandilodine B, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 454.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.174 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2027152545454562 |
| Inchi | InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16-,22-,23-,24-/m1/s1 |
| Smiles | COC(=O)[C@H]1C[C@@]23CC[C@]14[C@](CCN2C(=O)C=C3)(C5=CC=CC=C5N4C(=O)OC)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients