Ptilosarcenone
PubChem CID: 6442692
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| Compound Synonyms | Ptilosarcenone, 64597-87-1, ((1S,2S,3R,4R,7R,8S,10Z,12S,13S,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo(11.4.0.03,7)heptadeca-10,14-dien-12-yl) acetate, ((1S,7R,8S,10Z,13S,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo(11.4.0.03,7)heptadeca-10,14-dien-12-yl) acetate, [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate, [(1S,7R,8S,10Z,13S,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,17R)-2-acetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C24H29ClO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GXHNACXSPULBSI-UGTHUANNSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.628 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.928 |
| Compound Name | Ptilosarcenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 480.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.155 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 480.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.994234200000001 |
| Inchi | InChI=1S/C24H29ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,17-21,30H,1H2,2-6H3/b8-7-/t12-,13-,17-,18+,19-,20-,21-,23+,24+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)/C=C\[C@@H]([C@]2(C=CC1=O)C)OC(=O)C)Cl)C)O)OC(=O)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