[(2R,4R,6S,7R,8S,9R,10R,14S,17R,19S)-17-hydroxy-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-7-yl] acetate
PubChem CID: 163077186
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,4R,6S,7R,8S,9R,10R,14S,17R,19S)-17-hydroxy-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-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPTYJLQLCCZXEV-QFIUAKNLSA-N |
| Fcsp3 | 0.84375 |
| Logs | -5.755 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.588 |
| Compound Name | [(2R,4R,6S,7R,8S,9R,10R,14S,17R,19S)-17-hydroxy-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-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.062337600000001 |
| Inchi | InChI=1S/C32H50O4/c1-18(2)16-23-28(35-20(4)33)19(3)27-24(36-23)17-32(9)22-10-11-25-29(5,6)26(34)13-14-30(25,7)21(22)12-15-31(27,32)8/h16,19,23-28,34H,10-15,17H2,1-9H3/t19-,23-,24+,25+,26+,27-,28+,30+,31+,32-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CCC4=C3CC[C@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)O[C@H]([C@@H]1OC(=O)C)C=C(C)C |
| Nring | 5.0 |
| 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