Taxchinin N
PubChem CID: 16099558
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Taxchinin N, [(1S,2S,4S,7R,8R,9S,10S,16S)-2,4,7,8-Tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl] acetate |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,7R,8R,9S,10S,16S)-2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C30H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAULMPXEAHEJHY-WETIQCSVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.441 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.189 |
| Compound Name | Taxchinin N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 590.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.931756400000002 |
| Inchi | InChI=1S/C30H38O12/c1-13-20(37-14(2)31)12-30(42-18(6)35)25-23-19(27(36)41-25)10-11-21(38-15(3)32)29(23,9)26(40-17(5)34)24(39-16(4)33)22(13)28(30,7)8/h10,20-21,23-26H,11-12H2,1-9H3/t20-,21-,23-,24+,25-,26-,29+,30+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](CC=C4[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)OC(=O)C)OC4=O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients