[(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-3a,6,8-trihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
PubChem CID: 134136273
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| Compound Synonyms | CHEMBL3892128 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-3a,6,8-trihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C33H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNUCOVCGAHKVQS-LGXGBSSWSA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -3.971 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.676 |
| Compound Name | [(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-3a,6,8-trihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.940773890909092 |
| Inchi | InChI=1S/C33H44O11/c1-17-13-32(40)24(25(17)43-27(38)21-11-9-8-10-12-21)26(41-18(2)34)30(6)16-33(44-20(4)36)22(14-29(5,39)15-23(33)37)31(30,7)28(32)42-19(3)35/h8-12,17,22-26,28,37,39-40H,13-16H2,1-7H3/t17-,22-,23-,24+,25-,26+,28+,29+,30-,31+,32+,33-/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@@](C[C@@H]5O)(C)O)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