[(3aS,4R,5E,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID: 162924461
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4R,5E,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMXQOADHLRQCBQ-RRQKJBQESA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.454 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.176 |
| Compound Name | [(3aS,4R,5E,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2084544000000004 |
| Inchi | InChI=1S/C19H26O5/c1-10(2)18(21)23-14-9-11(3)7-6-8-12(4)16(20)17-15(14)13(5)19(22)24-17/h8-10,14-17,20H,5-7H2,1-4H3/b11-9+,12-8+/t14-,15+,16+,17-/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H]([C@H](/C(=C/CC1)/C)O)OC(=O)C2=C)OC(=O)C(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients