(1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
PubChem CID: 145954977
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4166735, BDBM50277169 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C31H41NO9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHPLQBQPUGBPJI-ZHAKUJFNSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.99 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.337 |
| Compound Name | (1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 603.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 603.25 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 603.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6968508000000013 |
| Inchi | InChI=1S/C31H41NO9S/c1-16-11-30(32-7-8-42-30)31(37)26(39-16)40-22-10-18-3-4-20-19(28(18,15-33)13-23(22)41-31)5-6-27(2)25(17-9-24(35)38-14-17)21(34)12-29(20,27)36/h7,9,15-16,18-23,25-26,34,36-37H,3-6,8,10-14H2,1-2H3/t16-,18+,19+,20-,21-,22-,23-,25+,26+,27-,28-,29+,30+,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(C[C@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)N=CCS2 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients