(6R)-6-hydroxy-6-[(2R,3S,10R)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]hex-2-enoic acid
PubChem CID: 162864157
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6R)-6-hydroxy-6-[(2R,3S,10R)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]hex-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFKFXGUGHVYHFH-XXZNXHNFSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.018 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.573 |
| Compound Name | (6R)-6-hydroxy-6-[(2R,3S,10R)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]hex-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6894922000000028 |
| Inchi | InChI=1S/C26H32O11/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/h7,10,13,16-17,21-22,27-28,31H,2-6,8-9,11-12H2,1H3,(H,29,30)/t13-,16-,17+,21-,22+/m1/s1 |
| Smiles | CCCCCC[C@@H]([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)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