(2S,3S,10S,13R)-3,13-dihydroxy-2-[(1S)-1-hydroxyheptyl]-10-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione
PubChem CID: 163020069
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| 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 | 7.0 |
| Iupac Name | (2S,3S,10S,13R)-3,13-dihydroxy-2-[(1S)-1-hydroxyheptyl]-10-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOEFANNJIKAWGX-DUKLWWNKSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.038 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.166 |
| Compound Name | (2S,3S,10S,13R)-3,13-dihydroxy-2-[(1S)-1-hydroxyheptyl]-10-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.396092200000002 |
| Inchi | InChI=1S/C26H32O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-23,27,29-31H,2-5,7-8,10-11H2,1H3/t12-,15-,16+,20+,21+,22+,23+/m0/s1 |
| Smiles | CCCCCC[C@@H]([C@H]1[C@@H](C2=C(C[C@H](CC3=C1C(=O)O[C@H]3O)[C@H]([C@H]4CC=CC(=O)O4)O)C(=O)OC2=O)O)O |
| Nring | 0.0 |
| 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