(1S,2R,3R,5S,6R,14R,15S,18R,21S,22R)-5,18-dihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
PubChem CID: 101650329
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| Compound Synonyms | Physalin C, NS00093770 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,3R,5S,6R,14R,15S,18R,21S,22R)-5,18-dihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C28H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZDVKLAQLVYYJW-VJCZVSKQSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.666 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.009 |
| Compound Name | (1S,2R,3R,5S,6R,14R,15S,18R,21S,22R)-5,18-dihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.685741800000002 |
| Inchi | InChI=1S/C28H30O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3/t15-,16+,18+,19+,23+,24-,25-,26-,27-,28-/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@]3([C@]45[C@@H]1C(=O)[C@@](O4)([C@@H]6CC=C7CC=CC(=O)[C@@]7([C@H]6CC[C@@]5(C(=O)O3)O)C)O)C)OC(=O)C2=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