(3S,4R,4aS,6aS,6bS,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
PubChem CID: 101926061
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4R,4aS,6aS,6bS,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.3 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCEZIDSNVLRFIV-ANDRKTALSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.796 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.559 |
| Compound Name | (3S,4R,4aS,6aS,6bS,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.344719800000004 |
| Inchi | InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h11,20-22,24,31H,9-10,12-19H2,1-8H3/t20-,21-,22+,24+,26+,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients