[(1E,3S,4R,6S,9R,11S,12S,14S)-3,9,12,14-tetraacetyloxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
PubChem CID: 44326842
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| Compound Synonyms | CHEMBL96121 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1E,3S,4R,6S,9R,11S,12S,14S)-3,9,12,14-tetraacetyloxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C30H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMDHIHGBHFVDPF-LXOVCLPSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.44 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.395 |
| Compound Name | [(1E,3S,4R,6S,9R,11S,12S,14S)-3,9,12,14-tetraacetyloxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.914361800000002 |
| Inchi | InChI=1S/C30H40O11/c1-14-22(37-15(2)31)11-21-24(39-17(4)33)10-20-13-30(9,25(40-18(5)34)12-23(20)38-16(3)32)28(36)27(41-19(6)35)26(14)29(21,7)8/h10,21-25,27H,11-13H2,1-9H3/b20-10+/t21-,22-,23-,24-,25-,27+,30-/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients