[(1S,2S,3aR,4R,4aS,4bS,6R,8aS,9aR,10R,10aR)-4,6,8a,10-tetraacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxo-1,2,3,4,4b,5,7,9,10,10a-decahydrocyclopenta[b]fluoren-1-yl] benzoate
PubChem CID: 11657561
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| Compound Synonyms | CHEMBL3913283 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3aR,4R,4aS,4bS,6R,8aS,9aR,10R,10aR)-4,6,8a,10-tetraacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxo-1,2,3,4,4b,5,7,9,10,10a-decahydrocyclopenta[b]fluoren-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C35H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZQWSFKQTTZXSZ-KQIJLKBVSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.321 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.763 |
| Compound Name | [(1S,2S,3aR,4R,4aS,4bS,6R,8aS,9aR,10R,10aR)-4,6,8a,10-tetraacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxo-1,2,3,4,4b,5,7,9,10,10a-decahydrocyclopenta[b]fluoren-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.422163085106386 |
| Inchi | InChI=1S/C35H44O12/c1-18-14-34(42)26(27(18)45-29(41)23-12-10-9-11-13-23)28(43-19(2)36)32(7)17-35(47-22(5)39)24(33(32,8)30(34)44-20(3)37)15-31(6,16-25(35)40)46-21(4)38/h9-13,18,24,26-28,30,42H,14-17H2,1-8H3/t18-,24-,26+,27-,28+,30+,31+,32-,33+,34+,35-/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)C[C@@](CC5=O)(C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients