(1R,2R,4R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,9,13-trimethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one
PubChem CID: 134156312
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| Compound Synonyms | CHEMBL3986766 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,9,13-trimethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQTOJJCIRJJLKC-QZLGVUAXSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.819 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.474 |
| Compound Name | (1R,2R,4R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,9,13-trimethyl-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 | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.612586600000003 |
| Inchi | InChI=1S/C30H40O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-14-25-30(37-18(4)35-25)21-13-24(32)29(34)10-7-8-23(31)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17-19,21-22,24-25,32,34H,9-13H2,1-6H3/t17-,18+,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1 |
| Smiles | C[C@@H]1O[C@H]2C=C([C@@]3([C@]2(O1)[C@@H]4C[C@H]([C@]5(CC=CC(=O)[C@@]5([C@H]4CC3)C)O)O)C)[C@H](C)[C@H]6CC(=C(C(=O)O6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients