Mooloolabene D
PubChem CID: 11994178
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| Compound Synonyms | Mooloolabene D, ((1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro(2,1-e)(2)benzofuran-7-yl) acetate, [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate, CHEMBL511608, 917226-06-3 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 915.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCJGAZKXOUBQBW-GNVPTIMCSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.109 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.457 |
| Compound Name | Mooloolabene D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.695662600000001 |
| Inchi | InChI=1S/C28H40O5/c1-16(29)32-22-14-19-20-9-8-18-15-31-25(33-17(2)30)23(18)27(20,5)13-10-21(19)28(6)12-7-11-26(3,4)24(22)28/h8,14,20-25H,7,9-13,15H2,1-6H3/t20-,21-,22+,23+,24-,25-,27-,28+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C=C2[C@H](CC[C@]3([C@H]2CC=C4[C@@H]3[C@@H](OC4)OC(=O)C)C)[C@@]5([C@@H]1C(CCC5)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all