(1R,2S,5R,8S,9R,14S,16R,17S,18R,21R,24R,26S,27R)-5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
PubChem CID: 101586381
Connections displayed (default: 10).
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| Compound Synonyms | NS00093773 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,5R,8S,9R,14S,16R,17S,18R,21R,24R,26S,27R)-5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C28H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFLAVJCREXGADP-CCLDXJELSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.164 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.284 |
| Compound Name | (1R,2S,5R,8S,9R,14S,16R,17S,18R,21R,24R,26S,27R)-5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.680728600000002 |
| Inchi | InChI=1S/C28H32O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-13(22)20(32)37-16)17-12(6-8-26(28,35)21(33)38-24)23(2)15(30)5-4-7-25(23,34)9-14(17)29/h4-5,12-14,16-18,29,34-35H,6-11H2,1-3H3/t12-,13+,14+,16+,17-,18+,22+,23-,24-,25-,26-,27+,28-/m0/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@]56[C@@H]1C(=O)[C@](O5)([C@H]7[C@H](CC[C@@]6(C(=O)O4)O)[C@]8(C(=O)C=CC[C@@]8(C[C@H]7O)O)C)OC[C@@H]2C(=O)O3)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients