[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2E,4E)-deca-2,4-dienoate
PubChem CID: 44233424
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2E,4E)-deca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.4 |
| Molecular Formula | C41H66O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJCDIXARAHBDPC-WCGUHVHZSA-N |
| Fcsp3 | 0.8292682926829268 |
| Logs | -7.772 |
| Rotatable Bond Count | 13.0 |
| Logd | 7.138 |
| Compound Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2E,4E)-deca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.506 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.506 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 591.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.718057400000001 |
| Inchi | InChI=1S/C41H66O2/c1-10-11-12-13-14-15-16-17-36(42)43-35-23-25-40-28-41(40)27-26-38(8)32(31(5)19-18-30(4)29(2)3)22-24-39(38,9)34(41)21-20-33(40)37(35,6)7/h14-17,29,31-35H,4,10-13,18-28H2,1-3,5-9H3/b15-14+,17-16+/t31-,32-,33+,34+,35+,38-,39+,40-,41+/m1/s1 |
| Smiles | CCCCC/C=C/C=C/C(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)CCC(=C)C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Interpositus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Sacrosancta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eleusine Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lemna Trisulca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Microlepia Speluncae (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Narcissus Asturiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubus Koehneanus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Scutellaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Tripteris Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients