[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 5318305
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| Compound Synonyms | CHEMBL505835 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C31H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHZHEIMQSMKZHA-KSGSGGQMSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.794 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.04 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 600.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.706081213953491 |
| Inchi | InChI=1S/C31H36O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,20-21,23-24,26,32,36,39H,11-14H2,1-5H3/t20-,21+,23+,24-,26-,29+,30-,31+/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)(CC1=O)O)OC(=O)C5=CC=CC=C5)(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 Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients