15-Deoxyoxalicine A
PubChem CID: 21593947
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 15-Deoxyoxalicine A, CHEBI:199618, 849237-73-6 |
|---|---|
| Topological Polar Surface Area | 74.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C30H33NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJORFNNKBJQFSW-URPBTUBFSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.766 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.625 |
| Compound Name | 15-Deoxyoxalicine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 487.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 487.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 487.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.640961866666669 |
| Inchi | InChI=1S/C30H33NO5/c1-18(2)22-9-11-28(4)25(29(22)12-10-26(32)34-17-29)8-7-19(3)30(28)15-21-24(36-30)14-23(35-27(21)33)20-6-5-13-31-16-20/h5-7,13-14,16,22,25H,1,8-12,15,17H2,2-4H3/t22-,25-,28+,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@]([C@]13CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)(CC[C@H]([C@]26CCC(=O)OC6)C(=C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Legendrei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients