Asparacosin B
PubChem CID: 21575013
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ASPARACOSIN B, (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,18R)-8-hydroxy-16,16-dimethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one, (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,18R)-8-hydroxy-16,16-dimethoxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10-one, CHEMBL473454, 671774-38-2 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,18R)-8-hydroxy-16,16-dimethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C29H46O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FJZMHTUXQXEAPK-RSLKRIGASA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -4.391 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.852 |
| Compound Name | Asparacosin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3206222000000025 |
| Inchi | InChI=1S/C29H46O6/c1-17-9-10-28(34-16-17)18(2)29(31)24(35-28)14-22-20-8-7-19-15-27(32-5,33-6)12-11-25(19,3)21(20)13-23(30)26(22,29)4/h17-22,24,31H,7-16H2,1-6H3/t17-,18-,19-,20-,21+,22+,24+,25+,26-,28-,29-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@H]6[C@@]5(CCC(C6)(OC)OC)C)C)O)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients