(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,3,16,17-tetrahydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-12-one
PubChem CID: 134140816
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| Compound Synonyms | CHEMBL3926574 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,3,16,17-tetrahydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWTCHYUURAKPPW-ZNBXLQFASA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.077 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.78 |
| Compound Name | (1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,3,16,17-tetrahydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.466744800000002 |
| Inchi | InChI=1S/C28H38O8/c1-13-11-18(35-23(32)14(13)2)15(3)28-22(36-28)21(31)27(34)17-12-20(30)26(33)9-6-7-19(29)25(26,5)16(17)8-10-24(27,28)4/h6-7,15-18,20-22,30-31,33-34H,8-12H2,1-5H3/t15-,16+,17-,18-,20-,21+,22+,24+,25+,26+,27-,28+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]23[C@@H](O2)[C@@H]([C@]4([C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)C)O)O)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