[(1S,3R,4R,5R,5'S,8S,10R)-3,4-dihydroxy-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-7,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-10-yl]methyl acetate
PubChem CID: 162966772
Connections displayed (default: 10).
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| Topological Polar Surface Area | 235.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3R,4R,5R,5'S,8S,10R)-3,4-dihydroxy-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-7,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-10-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H26N2O8S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPRCZLYSNUQOSL-QEPSSKLTSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.465 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.528 |
| Compound Name | [(1S,3R,4R,5R,5'S,8S,10R)-3,4-dihydroxy-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-7,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-10-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.057 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.057 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.879952400000001 |
| Inchi | InChI=1S/C20H26N2O8S4/c1-9-16(3,4)13(25)17(30-9)7-22-11-12(24)20(8-29-10(2)23)21(5)15(27)18(11,31-33-34-32-20)6-19(22,28)14(17)26/h9,11,14,26,28H,6-8H2,1-5H3/t9-,11-,14+,17-,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1C(C(=O)[C@@]2(O1)CN3[C@H]4C(=O)[C@@]5(N(C(=O)[C@@]4(C[C@]3([C@@H]2O)O)SSSS5)C)COC(=O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Baueri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coelogyne Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients