[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,11,12,15-tetraacetyloxy-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
PubChem CID: 5316345
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,11,12,15-tetraacetyloxy-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C30H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQDFENRLHNZSAL-NSEBNDHLSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.406 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.33 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,11,12,15-tetraacetyloxy-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9912486000000014 |
| Inchi | InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,20(40-15(3)32)10-21-29(24,36)12-38-21)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24-,25+,26-,28+,29-,30+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)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 Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients