(Z)-4-[(1S,2S,15S,16R,17S,19R)-16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal
PubChem CID: 162920611
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (Z)-4-[(1S,2S,15S,16R,17S,19R)-16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C35H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKFKEJSONUWRCD-QOTKLJOVSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.576 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.434 |
| Compound Name | (Z)-4-[(1S,2S,15S,16R,17S,19R)-16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.47637641395349 |
| Inchi | InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-/t22-,23-,25-,30+,34-,35-/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H]2C[C@@H]3[C@]4([C@H]1C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)CC=C(C)C)[C@](C2=O)(OC3(C)C)C/C=C(/C)\C=O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients