[(1S,3R,8S,10R,11S,13R)-13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.01,3]pentadecan-8-yl] 2-methylpropanoate
PubChem CID: 162932657
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3R,8S,10R,11S,13R)-13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.01,3]pentadecan-8-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKDZAXYDXAEVQH-RKKXOHMHSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.989 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.737 |
| Compound Name | [(1S,3R,8S,10R,11S,13R)-13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.01,3]pentadecan-8-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.890635438709679 |
| Inchi | InChI=1S/C24H32O7/c1-13(2)21(26)29-18-10-14(3)16-11-17(15-7-9-28-12-15)30-22(27)24(16)19(31-24)6-8-23(4,5)20(18)25/h7,9,12-14,16-19H,6,8,10-11H2,1-5H3/t14-,16+,17-,18+,19-,24+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C(=O)C(CC[C@@H]2[C@]3([C@H]1C[C@@H](OC3=O)C4=COC=C4)O2)(C)C)OC(=O)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:cmaup_ingredients