[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate
PubChem CID: 5316395
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFQBQZGKTFOJJR-IGTIYAGQSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.278 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.17 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.876195200000002 |
| Inchi | InChI=1S/C29H36O11/c1-13-18-20(33)22(34)27(5)16(31)11-17-28(12-38-17,40-14(2)30)21(27)23(35)29(37,26(18,3)4)24(19(13)32)39-25(36)15-9-7-6-8-10-15/h6-10,16-17,19-21,23-24,31-33,35,37H,11-12H2,1-5H3/t16-,17+,19+,20+,21-,23-,24-,27+,28-,29-/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1O)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)O)C)O |
| 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