(1R,2S,5R,8S,9R,14S,17R,18R,21S,24R,26S)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaheptacyclo[16.9.2.01,5.02,24.08,17.09,14.021,26]nonacosa-11,15-diene-4,10,22,29-tetrone
PubChem CID: 102359988
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,5R,8S,9R,14S,17R,18R,21S,24R,26S)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaheptacyclo[16.9.2.01,5.02,24.08,17.09,14.021,26]nonacosa-11,15-diene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C28H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRIWPQBIZXLHCD-KABJPIFPSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.294 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.743 |
| Compound Name | (1R,2S,5R,8S,9R,14S,17R,18R,21S,24R,26S)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaheptacyclo[16.9.2.01,5.02,24.08,17.09,14.021,26]nonacosa-11,15-diene-4,10,22,29-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5958348000000027 |
| Inchi | InChI=1S/C28H32O10/c1-23-11-18-25(3)28(13-23)27(34,22(32)38-25)10-7-15-14(6-9-26(33)8-4-5-17(29)24(15,26)2)19(21(31)37-28)35-12-16(23)20(30)36-18/h4-6,9,14-16,18-19,33-34H,7-8,10-13H2,1-3H3/t14-,15+,16+,18-,19-,23+,24+,25+,26+,27+,28+/m1/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@@]5(C1)[C@](CC[C@H]6[C@@H](C=C[C@@]7([C@@]6(C(=O)C=CC7)C)O)[C@H](C(=O)O5)OC[C@H]2C(=O)O3)(C(=O)O4)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients