[(2R,7S,10S,12R,13S,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 5318173
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,7S,10S,12R,13S,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C35H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXMBSFXEYMTQRP-QQDXBOGOSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -4.062 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.718 |
| Compound Name | [(2R,7S,10S,12R,13S,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.852260921739132 |
| Inchi | InChI=1S/C35H36O11/c1-31(2)26-25(39)28(43-23(37)10-7-18-5-8-20(36)9-6-18)33(4)21(34(26)17-42-24(38)15-22(34)45-31)11-13-32(3)27(19-12-14-41-16-19)44-30(40)29-35(32,33)46-29/h5-10,12,14,16,21-22,26-29,36H,11,13,15,17H2,1-4H3/b10-7-/t21?,22-,26+,27?,28-,29+,32?,33-,34-,35+/m0/s1 |
| Smiles | C[C@@]12[C@H](C(=O)[C@H]3[C@]4(C1CCC5([C@]26[C@H](O6)C(=O)OC5C7=COC=C7)C)COC(=O)C[C@@H]4OC3(C)C)OC(=O)/C=C\C8=CC=C(C=C8)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients