[(1S,2R,3S,4R,5R,6S,8S,10R,11R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
PubChem CID: 44576028
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| Compound Synonyms | CHEMBL448698 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,3S,4R,5R,6S,8S,10R,11R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C35H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGDMNNDIKAOMNZ-BNOVIZBYSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.244 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.491 |
| Compound Name | [(1S,2R,3S,4R,5R,6S,8S,10R,11R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.900195644897962 |
| Inchi | InChI=1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23?,24-,26-,27-,28+,29-,30-,32+,33+,34+,35-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@@]4(CO[C@@]3(C(=O)CC4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients