(2R,4R,6S,7R,8S,9S,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)-ene-7,17-diol
PubChem CID: 162854974
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,4R,6S,7R,8S,9S,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)-ene-7,17-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJTZKDXTRQJBLI-SPHIVYAYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.624 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.402 |
| Compound Name | (2R,4R,6S,7R,8S,9S,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)-ene-7,17-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5683082000000015 |
| Inchi | InChI=1S/C30H48O3/c1-17(2)15-21-26(32)18(3)25-22(33-21)16-30(8)20-9-10-23-27(4,5)24(31)12-13-28(23,6)19(20)11-14-29(25,30)7/h15,18,21-26,31-32H,9-14,16H2,1-8H3/t18-,21-,22+,23-,24+,25+,26+,28+,29+,30-/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]1O)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