Ptilosarcone
PubChem CID: 6442691
Connections displayed (default: 10).
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| Compound Synonyms | Ptilosarcone, (-)-Ptilosarcone, 64597-86-0 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H37ClO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMDJRTOEGJOHTB-UUVKGRLKSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.214 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.298 |
| Compound Name | Ptilosarcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.208 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.208 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 569.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4276914000000005 |
| Inchi | InChI=1S/C28H37ClO10/c1-8-9-21(33)38-20-12-18(32)14(3)22-24(37-17(6)31)28(35)15(4)26(34)39-25(28)23(29)13(2)10-11-19(27(20,22)7)36-16(5)30/h10-11,14-15,19-20,22-25,35H,2,8-9,12H2,1,3-7H3/b11-10-/t14-,15-,19-,20-,22+,23-,24-,25-,27-,28+/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1CC(=O)[C@@H]([C@H]2[C@]1([C@H](/C=C\C(=C)[C@@H]([C@H]3[C@]([C@H]2OC(=O)C)([C@H](C(=O)O3)C)O)Cl)OC(=O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients