Peritassin A
PubChem CID: 57392506
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| Compound Synonyms | Peritassin A, ((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-20-yl)methyl acetate, [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate, CHEMBL1951082 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C38H47NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVCIECFQBMGYAF-MAIHBIEISA-N |
| Fcsp3 | 0.6578947368421053 |
| Logs | -4.123 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.962 |
| Compound Name | Peritassin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 805.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 805.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 805.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.339249336842106 |
| Inchi | InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)26-29(53-21(6)43)38(37,36(30,10)48)57-35(26,9)14-50-34(47)25-13-39-12-11-24(16)25/h11-13,16-17,26-32,48H,14-15H2,1-10H3/t16?,17?,26-,27-,28+,29-,30+,31-,32+,35+,36+,37-,38+/m1/s1 |
| Smiles | CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients