[(1R,3S,4S,5S,5'S,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-8,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-4-yl] acetate
PubChem CID: 163101752
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 | [(1R,3S,4S,5S,5'S,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-8,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H26N2O8S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRTWROLCNILHTD-NUTWBNQUSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.876 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.686 |
| Compound Name | [(1R,3S,4S,5S,5'S,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-8,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.057 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.057 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.232752400000001 |
| Inchi | InChI=1S/C20H26N2O8S4/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,15(27)22(11)19)32-34-33-31-19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11+,13-,17-,18+,19+,20+/m0/s1 |
| Smiles | C[C@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SSSS5)CO)O)(C)C |
| Nring | 6.0 |
| 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