(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane
PubChem CID: 162982424
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane |
| Prediction Hob | 1.0 |
| Xlogp | 10.4 |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBQVTHCWRYGUOX-UNJSZJMMSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -7.176 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.64 |
| Compound Name | (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.854387200000003 |
| Inchi | InChI=1S/C31H52O/c1-22(2)11-9-10-15-27(5)17-19-29(7)24-13-12-23-26(3,4)25-14-16-31(23,32-25)30(24,8)20-18-28(29,6)21-27/h11,23-25H,9-10,12-21H2,1-8H3/t23-,24-,25+,27+,28+,29-,30-,31-/m1/s1 |
| Smiles | CC(=CCCC[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@@]5([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O5)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Psilostachya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients