(1R,2S,5R,8S,9R,12R,17R,18R,21S,24R,26S,27R)-5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-13,15-diene-4,10,22,29-tetrone
PubChem CID: 102319017
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| Compound Synonyms | NS00093776 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,5R,8S,9R,12R,17R,18R,21S,24R,26S,27R)-5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-13,15-diene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C28H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YANMOPNMEHOFDO-DXVLWJAJSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.856 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.017 |
| Compound Name | (1R,2S,5R,8S,9R,12R,17R,18R,21S,24R,26S,27R)-5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-13,15-diene-4,10,22,29-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0289356000000023 |
| Inchi | InChI=1S/C28H30O10/c1-23-10-18-25(3)28-20(23)27(22(33)38-28,35-11-16(23)19(31)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)21(32)37-25/h4-5,8,13-16,18,20,29,34H,6-7,9-11H2,1-3H3/t13-,14-,15+,16-,18+,20-,23+,24-,25-,26-,27+,28-/m0/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@@]56[C@@H]1[C@]([C@@H]7C=CC8=C[C@@H](CC(=O)[C@@]8([C@H]7CC[C@@]5(C(=O)O4)O)C)O)(C(=O)O6)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