[(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-6a-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 132582928
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| Compound Synonyms | CHEMBL4070107 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-6a-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C40H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCDZXQIFWWIQBN-OLZMKNPYSA-N |
| Fcsp3 | 0.725 |
| Logs | -5.196 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.215 |
| Compound Name | [(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-6a-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 634.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.633589339130436 |
| Inchi | InChI=1S/C40H58O6/c1-25-14-19-39(23-41)20-21-40(24-46-34(44)13-9-27-8-11-29(42)30(22-27)45-7)28(35(39)26(25)2)10-12-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-11,13,22,25-26,31-33,35,41-43H,12,14-21,23-24H2,1-7H3/b13-9+/t25-,26+,31+,32-,33+,35+,37+,38-,39-,40+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients