[(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 44634613
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4160728, BRD-K63258951-001-01-0 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | LVPAEFGBCPIOTJ-MKSORHJOSA-N |
| Fcsp3 | 0.56 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 0.0 |
| Esol | -2.9024364000000014 |
| Inchi | InChI=1S/C25H32O9/c1-13(2)25(31)11-16-5-6-18(34-24(25)30)14(3)9-19-21(15(4)22(28)32-19)20(10-16)33-23(29)17(12-27)7-8-26/h5,7,9,13,18-21,26-27,31H,4,6,8,10-12H2,1-3H3/b14-9-,16-5-,17-7+/t18-,19+,20+,21-,25+/m0/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C/3=C/C[C@@H]1OC(=O)[C@@](C3)(C(C)C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2 |
| Xlogp | 0.8 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C25H32O9 |
- 1. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients