[(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-3,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 162830539
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-3,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C32H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQSDYJLSEZFVEP-HKPZWNFESA-N |
| Fcsp3 | 0.625 |
| Logs | -4.282 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.386 |
| Compound Name | [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-3,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6016010909090923 |
| Inchi | InChI=1S/C32H40O12/c1-16-20(36)13-31(40)27(43-26(39)19-10-8-7-9-11-19)29(6)30(14-33,21(37)12-22-32(29,15-41-22)44-18(3)35)25(38)24(42-17(2)34)23(16)28(31,4)5/h7-11,20-22,24,27,33,36-37,40H,12-15H2,1-6H3/t20-,21+,22+,24+,27-,29-,30-,31+,32-/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@]3([C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)C)(CO4)OC(=O)C)O)CO)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients