(2Z)-2-[(1S,2R,3S,8R,9S,14R,15S,18S,19R,23S)-18-hydroxy-11-oxo-10-oxa-4-aza-1-azoniaoctacyclo[16.4.2.13,9.01,19.02,14.04,8.09,13.015,23]pentacos-12-en-17-ylidene]acetate
PubChem CID: 162818118
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2Z)-2-[(1S,2R,3S,8R,9S,14R,15S,18S,19R,23S)-18-hydroxy-11-oxo-10-oxa-4-aza-1-azoniaoctacyclo[16.4.2.13,9.01,19.02,14.04,8.09,13.015,23]pentacos-12-en-17-ylidene]acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C24H28N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFVMOFCQTIRTTE-KOHRFIEYSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.835 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.4 |
| Compound Name | (2Z)-2-[(1S,2R,3S,8R,9S,14R,15S,18S,19R,23S)-18-hydroxy-11-oxo-10-oxa-4-aza-1-azoniaoctacyclo[16.4.2.13,9.01,19.02,14.04,8.09,13.015,23]pentacos-12-en-17-ylidene]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6624814000000014 |
| Inchi | InChI=1S/C24H28N2O5/c27-19(28)8-12-7-13-16-11-23(12,30)18-4-2-6-26(16,18)22-15-10-24(17-3-1-5-25(15)17)14(21(13)22)9-20(29)31-24/h8-9,13,15-18,21-22,30H,1-7,10-11H2/b12-8-/t13-,15+,16+,17-,18-,21-,22+,23+,24+,26-/m1/s1 |
| Smiles | C1C[C@@H]2[C@]34C[C@H](N2C1)[C@H]5[C@@H](C3=CC(=O)O4)[C@@H]6C/C(=C/C(=O)[O-])/[C@]7(C[C@@H]6[N@+]58[C@@H]7CCC8)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients