[(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 132582241
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4071032 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Molecular Formula | C39H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYOOOUAZCVJQRO-LWALCNCISA-N |
| Fcsp3 | 0.7435897435897436 |
| Logs | -5.289 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.928 |
| Compound Name | [(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 604.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.761915490909095 |
| Inchi | InChI=1S/C39H56O5/c1-25-27(40)11-12-30-36(25,4)15-14-31-37(30,5)19-21-39(7)32-23-34(2,16-17-35(32,3)18-20-38(31,39)6)24-44-33(43)13-9-26-8-10-28(41)29(42)22-26/h8-10,13,22,25,30-32,41-42H,11-12,14-21,23-24H2,1-7H3/b13-9+/t25-,30+,31-,32+,34+,35+,36+,37-,38+,39-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients