2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-Trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID: 10368483
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| Compound Synonyms | 2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-Trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C28H34N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFAOBXUZYBPOKX-RGOXXJNASA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -4.048 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.915 |
| Compound Name | 2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-Trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.242 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2065233777777795 |
| Inchi | InChI=1S/C28H34N2O6/c1-15-10-11-28(17(3)13-16(2)26(36-28)18(4)25(31)20-8-6-12-29-20)35-22(15)14-23-30-24-19(27(32)33)7-5-9-21(24)34-23/h5-9,12,15-18,22,26,29H,10-11,13-14H2,1-4H3,(H,32,33)/t15-,16-,17-,18-,22-,26+,28+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(C=CC=C5O4)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients