(1S,2R,7S,9R,11R,12R,15S,16R)-12-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID: 145976017
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| Compound Synonyms | CHEMBL4202916 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | XWNAKVHUFVDYOQ-VTFULNBYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | (1S,2R,7S,9R,11R,12R,15S,16R)-12-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,7S,9R,11R,12R,15S,16R)-12-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.136151000000003 |
| Inchi | InChI=1S/C28H38O7/c1-14-15(2)23(31)34-22(21(14)30)26(5,32)18-9-12-27(33)17-13-20-28(35-20)10-6-7-19(29)25(28,4)16(17)8-11-24(18,27)3/h6-7,16-18,20-22,30,32-33H,8-13H2,1-5H3/t16-,17+,18-,20+,21-,22+,24+,25-,26+,27+,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H]([C@H]1O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)O)C |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H38O7 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients