(3R,4aR,6aR,6bR,8aR,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
PubChem CID: 162998388
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,4aR,6aR,6bR,8aR,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKFYBVXBUHHZMW-HXWWIQRWSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.796 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.019 |
| Compound Name | (3R,4aR,6aR,6bR,8aR,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.401413600000002 |
| Inchi | InChI=1S/C30H50O2/c1-25(2)14-15-27(5)16-17-30(19-31)20(21(27)18-25)8-9-23-28(6)12-11-24(32)26(3,4)22(28)10-13-29(23,30)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24+,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Salicina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients