(6R)-6-[(2R,3R,10R)-2-heptanoyl-3-hydroxy-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-6-hydroxyhex-2-enoic acid
PubChem CID: 163042577
Connections displayed (default: 10).
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| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6R)-6-[(2R,3R,10R)-2-heptanoyl-3-hydroxy-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-6-hydroxyhex-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C26H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPFYXLISVSVIJI-PYMKGJPVSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.27 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.476 |
| Compound Name | (6R)-6-[(2R,3R,10R)-2-heptanoyl-3-hydroxy-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-6-hydroxyhex-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.550993000000002 |
| Inchi | InChI=1S/C26H30O11/c1-2-3-4-5-9-17(28)21-19-14(23(32)36-25(19)34)11-13(16(27)8-6-7-10-18(29)30)12-15-20(22(21)31)26(35)37-24(15)33/h7,10,13,16,21-22,27,31H,2-6,8-9,11-12H2,1H3,(H,29,30)/t13-,16-,21-,22+/m1/s1 |
| Smiles | CCCCCCC(=O)[C@H]1[C@H](C2=C(C[C@@H](CC3=C1C(=O)OC3=O)[C@@H](CCC=CC(=O)O)O)C(=O)OC2=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients