[(1R,3E,5R,7S,11Z,13S,14S,15S)-1-acetyloxy-11-(acetyloxymethyl)-3,6,6,15-tetramethyl-2-oxo-14-tricyclo[11.3.0.05,7]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID: 163186698
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,11Z,13S,14S,15S)-1-acetyloxy-11-(acetyloxymethyl)-3,6,6,15-tetramethyl-2-oxo-14-tricyclo[11.3.0.05,7]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C34H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKFPVGKJXAYTDH-MSMNVIAJSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -5.064 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.176 |
| Compound Name | [(1R,3E,5R,7S,11Z,13S,14S,15S)-1-acetyloxy-11-(acetyloxymethyl)-3,6,6,15-tetramethyl-2-oxo-14-tricyclo[11.3.0.05,7]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.7679512829268305 |
| Inchi | InChI=1S/C34H42O7/c1-21-17-28-27(33(28,5)6)14-10-13-26(20-39-23(3)35)18-29-31(22(2)19-34(29,32(21)38)41-24(4)36)40-30(37)16-15-25-11-8-7-9-12-25/h7-9,11-12,15-18,22,27-29,31H,10,13-14,19-20H2,1-6H3/b16-15+,21-17+,26-18-/t22-,27-,28+,29-,31-,34+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)/C=C(/CCC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)\COC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Jacobaea Arnautorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Kalanchoe Marmorata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Plantago Uniflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pseudophegopteris Subaurita (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Symphytum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Thymus Magnus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Thymus Transcaucasicus (Plant) Rel Props:Source_db:cmaup_ingredients