[(1S,3S,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] 3-methylbutanoate
PubChem CID: 163190377
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3S,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] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMBCGUSHOFUDQY-CJAYBFIESA-N |
| Fcsp3 | 0.72 |
| Logs | -5.413 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.359 |
| Compound Name | [(1S,3S,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] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.046473000000001 |
| Inchi | InChI=1S/C25H34O7/c1-14(2)10-21(26)30-19-11-15(3)17-12-18(16-7-9-29-13-16)31-23(28)25(17)20(32-25)6-8-24(4,5)22(19)27/h7,9,13-15,17-20H,6,8,10-12H2,1-5H3/t15-,17+,18-,19+,20+,25+/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)CC(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