(1S,2R,7S,9R,11R,12R,15S,16S)-15-[(2S,3R)-2,3-dihydroxy-4-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID: 145964511
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| Compound Synonyms | CHEMBL4209774 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,7S,9R,11R,12R,15S,16S)-15-[(2S,3R)-2,3-dihydroxy-4-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYNDJKGODHLVDH-RLELNMHQSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.081 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.38 |
| Compound Name | (1S,2R,7S,9R,11R,12R,15S,16S)-15-[(2S,3R)-2,3-dihydroxy-4-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-12,15-dihydroxy-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 | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.744144000000002 |
| Inchi | InChI=1S/C28H40O8/c1-15-16(14-35-22(15)31)12-20(30)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(29)24(27,3)17(18)7-9-23(26,28)2/h5-6,15-18,20-21,30,32-34H,7-14H2,1-4H3/t15-,16-,17+,18-,20-,21-,23+,24+,25+,26-,27-,28+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](COC1=O)C[C@H]([C@@](C)([C@@]2(CC[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)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients