[(3R,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-hydroxyphenyl)prop-2-enoate
PubChem CID: 11387568
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| Compound Synonyms | CHEMBL499018 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FZPSABBXYRSWMG-UHHDTAQUSA-N |
| Fcsp3 | 0.717948717948718 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | [(3R,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-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.423 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 572.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,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-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -10.547833085714288 |
| Inchi | InChI=1S/C39H56O3/c1-34(2)23-24-36(5)19-15-29-38(7)20-16-28-35(3,4)32(42-33(41)14-11-26-9-12-27(40)13-10-26)18-22-37(28,6)30(38)17-21-39(29,8)31(36)25-34/h9-15,28,30-32,40H,16-25H2,1-8H3/b14-11+/t28-,30+,31+,32+,36-,37-,38-,39+/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)C)C)(C)C |
| Xlogp | 11.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C39H56O3 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients