(1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one
PubChem CID: 134147492
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3949584 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C31H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRECPKKDQQHCDI-JNZVNTIESA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -6.712 |
| Rotatable Bond Count | 2.0 |
| Logd | 6.692 |
| Compound Name | (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.812954000000003 |
| Inchi | InChI=1S/C31H42O7/c1-16-13-22(36-26(34)17(16)2)18(3)20-15-25-31(38-27(4,5)37-25)21-14-24(33)30(35)11-8-9-23(32)29(30,7)19(21)10-12-28(20,31)6/h8-9,15,18-19,21-22,24-25,33,35H,10-14H2,1-7H3/t18-,19-,21+,22+,24+,25-,28+,29-,30-,31-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@H]3[C@@]4([C@@]2(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)C)OC(O3)(C)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients