[(1S,4R,6S,7R,13S,14S)-6,11-dimethyl-16-oxo-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadeca-8(12),10-dien-7-yl] acetate
PubChem CID: 12445039
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4R,6S,7R,13S,14S)-6,11-dimethyl-16-oxo-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadeca-8(12),10-dien-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C17H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYKVYJIXFWNHTF-XHGKESRTSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.64 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.176 |
| Compound Name | [(1S,4R,6S,7R,13S,14S)-6,11-dimethyl-16-oxo-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadeca-8(12),10-dien-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.325575466666667 |
| Inchi | InChI=1S/C17H18O7/c1-7-6-20-11-10(7)12-14-17(24-14,15(19)22-12)5-4-9-16(3,23-9)13(11)21-8(2)18/h6,9,12-14H,4-5H2,1-3H3/t9-,12+,13-,14+,16+,17+/m1/s1 |
| Smiles | CC1=COC2=C1[C@H]3[C@H]4[C@@](O4)(CC[C@@H]5[C@@]([C@@H]2OC(=O)C)(O5)C)C(=O)O3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients