[(2R,5S,7S,8E,10S,11R,13S)-2,3,10-triacetyloxy-5,7-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
PubChem CID: 54741159
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,5S,7S,8E,10S,11R,13S)-2,3,10-triacetyloxy-5,7-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C28H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHCLXSSUPOPGTR-PNGGCNCRSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -2.912 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.957 |
| Compound Name | [(2R,5S,7S,8E,10S,11R,13S)-2,3,10-triacetyloxy-5,7-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.647025400000002 |
| Inchi | InChI=1S/C28H40O11/c1-13-21(34)11-22(35)19(12-29)9-24(37-16(4)31)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-13?/t20-,21-,22-,23-,24-,27+/m0/s1 |
| Smiles | CC1=C([C@@H](C2=C([C@H](C[C@H](C2(C)C)[C@H](/C=C(/[C@H](C[C@@H]1O)O)\CO)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients