[(1R,3S,4S,5R,5'S,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro[11,12,13-trithia-8,15-diazatetracyclo[8.3.2.01,8.03,7]pentadecane-5,2'-oxolane]-4-yl] acetate
PubChem CID: 163015342
Connections displayed (default: 10).
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3S,4S,5R,5'S,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro[11,12,13-trithia-8,15-diazatetracyclo[8.3.2.01,8.03,7]pentadecane-5,2'-oxolane]-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C20H26N2O8S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YORDWFCXQCUPHI-WQYRTJRYSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.136 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.612 |
| Compound Name | [(1R,3S,4S,5R,5'S,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro[11,12,13-trithia-8,15-diazatetracyclo[8.3.2.01,8.03,7]pentadecane-5,2'-oxolane]-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.756737000000001 |
| Inchi | InChI=1S/C20H26N2O8S3/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(8-23,32-33-31-19)15(27)22(11)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)(SSS5)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