methyl (1R,7S,8S,9R)-7-acetyloxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
PubChem CID: 162981582
Connections displayed (default: 10).
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,7S,8S,9R)-7-acetyloxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C29H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUDZDKPKXAEKLA-HUGGHBAXSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -3.582 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.228 |
| Compound Name | methyl (1R,7S,8S,9R)-7-acetyloxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2067820000000027 |
| Inchi | InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19-,20+,21-,22-,25-,27+,28+,29-/m0/s1 |
| Smiles | C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O[C@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients