(3S,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol
PubChem CID: 101686481
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKEJRQUGEGABDW-XRWCDFGBSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.208 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.309 |
| Compound Name | (3S,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.760207400000002 |
| Inchi | InChI=1S/C30H50O3/c1-25(2)15-19-18-9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,6)29(18,7)17-24(33)30(19,8)23(32)16-25/h9,19-24,31-33H,10-17H2,1-8H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)C)O)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Spartioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinus Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Source_db:cmaup_ingredients