[(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12,15-trioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 44575404
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| Compound Synonyms | CHEMBL450706 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12,15-trioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C29H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVDGHPMALHVSBN-WTLWSZCSSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -4.682 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.843 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12,15-trioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5990491538461558 |
| Inchi | InChI=1S/C29H32O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,18-19,22,24,32,36H,11-13H2,1-5H3/t18-,19+,22-,24-,27+,28-,29+/m0/s1 |
| Smiles | CC1=C2C(=O)C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients