(3aS,4S,5S,6E,10Z,11aR)-10-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
PubChem CID: 162887835
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4S,5S,6E,10Z,11aR)-10-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GERKMQPROLJADS-KRLPWGDMSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.15 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.589 |
| Compound Name | (3aS,4S,5S,6E,10Z,11aR)-10-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.501343400000001 |
| Inchi | InChI=1S/C25H30O8/c1-7-14(4)23(28)32-20-17(22(26)27)11-9-10-13(3)12-18-19(16(6)25(30)31-18)21(20)33-24(29)15(5)8-2/h7-8,11-12,18-21H,6,9-10H2,1-5H3,(H,26,27)/b13-12-,14-7-,15-8-,17-11+/t18-,19+,20+,21+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\CC/C=C(\[C@@H]1OC(=O)/C(=C\C)/C)/C(=O)O)/C)OC(=O)C2=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Theophrasti (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Audouinia Tentaculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gardenia Thailandica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nepenthes Thorelii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ranunculus Sardous (Plant) Rel Props:Source_db:cmaup_ingredients