Dicadalenol
PubChem CID: 10252903
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| Compound Synonyms | dicadalenol, (1R,14R,16S)-5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo(12.8.0.03,12.04,9.017,22)docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol, (1R,14R,16S)-5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol, CHEMBL518495 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,14R,16S)-5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDVIVMMKNAZNJE-FXBCZQQTSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -7.08 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.047 |
| Compound Name | Dicadalenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.416100878787879 |
| Inchi | InChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3/t21-,27+,30+/m0/s1 |
| Smiles | CC1=C2C3=C(C(=CC2=C(C=C1)C(C)C)C)O[C@@H]4C[C@H](C5=C([C@@]4(C3)O)C=C(C(=C5)C)O)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients