[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 11456206
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| Compound Synonyms | CHEMBL445175 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Is Pains | False |
| Molecular Formula | C40H58O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKZGZNSIWGBZTM-FPSXPNFKSA-N |
| Fcsp3 | 0.725 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 602.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 602.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.644289090909094 |
| Inchi | InChI=1S/C40H58O4/c1-35(2)22-23-37(5)18-14-30-39(7)19-15-29-36(3,4)33(44-34(42)13-11-26-10-12-27(41)28(24-26)43-9)17-21-38(29,6)31(39)16-20-40(30,8)32(37)25-35/h10-14,24,29,31-33,41H,15-23,25H2,1-9H3/b13-11+/t29-,31+,32+,33-,37-,38-,39-,40+/m0/s1 |
| Smiles | C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients