(10R,14R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione
PubChem CID: 5315322
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (10R,14R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C28H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEXBVTCXVKSQTD-BWGSVHJFSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.566 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.592 |
| Compound Name | (10R,14R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.503258000000002 |
| Inchi | InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16?,17?,18?,19?,22?,23?,24?,26+,27-,28?/m0/s1 |
| Smiles | CC1=C(C(=O)OC(C1)[C@@H](C)C2CCC3[C@@]2(C(=O)CC4C3C5C(O5)C6([C@@]4(C(=O)C=CC6)C)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients