(2R,4R,6R,8R,9R,10R,14S,17R,19R)-2,8,10,14,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-17-ol
PubChem CID: 101306794
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,4R,6R,8R,9R,10R,14S,17R,19R)-2,8,10,14,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDLMGZJEGNRESH-FTDVGJJUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.888 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.299 |
| Compound Name | (2R,4R,6R,8R,9R,10R,14S,17R,19R)-2,8,10,14,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-17-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.086514400000001 |
| Inchi | InChI=1S/C30H48O2/c1-18(2)15-20-16-19(3)26-23(32-20)17-30(8)22-9-10-24-27(4,5)25(31)12-13-28(24,6)21(22)11-14-29(26,30)7/h15,19-20,23-26,31H,9-14,16-17H2,1-8H3/t19-,20+,23-,24+,25-,26+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@H]2[C@H]1[C@]3(CCC4=C([C@@]3(C2)C)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Marlothii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crinodendron Hookerianum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Potentilla Anserina (Plant) Rel Props:Source_db:cmaup_ingredients