[(3S,4aR,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-oxo-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
PubChem CID: 163022854
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4aR,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-oxo-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C31H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQZXDTWCPZRBPX-DWZJQIMFSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -6.046 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.473 |
| Compound Name | [(3S,4aR,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-oxo-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.950075600000002 |
| Inchi | InChI=1S/C31H50O3/c1-19-22(33)11-14-28(5)17-18-30(7)21(26(19)28)9-10-24-29(6)15-13-25(34-20(2)32)27(3,4)23(29)12-16-31(24,30)8/h19,21,23-26H,9-18H2,1-8H3/t19-,21-,23+,24-,25+,26-,28-,29+,30-,31-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=O)C)C)C)(C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Ostruthium (Plant) Rel Props:Source_db:cmaup_ingredients