(1R,3S,4S,5R,5'S,7R,10R)-3,4-dihydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethylspiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-3',9,13-trione
PubChem CID: 163012808
Connections displayed (default: 10).
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3S,4S,5R,5'S,7R,10R)-3,4-dihydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethylspiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-3',9,13-trione |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C18H24N2O7S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODGGLAWTFMFKDG-YOJNQVQTSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.016 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.135 |
| Compound Name | (1R,3S,4S,5R,5'S,7R,10R)-3,4-dihydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethylspiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-3',9,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.102 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.102 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7866922000000007 |
| Inchi | InChI=1S/C18H24N2O7S2/c1-8-14(2,3)10(22)16(27-8)5-9-15(26,11(16)23)6-17-12(24)19(4)18(7-21,29-28-17)13(25)20(9)17/h8-9,11,21,23,26H,5-7H2,1-4H3/t8-,9+,11-,15-,16-,17+,18+/m0/s1 |
| Smiles | C[C@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]([C@@H]2O)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SS5)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