(3S,6aS,6aS,6bS,8aS,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,6,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
PubChem CID: 162903462
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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 | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6aS,6aS,6bS,8aS,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,6,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.3 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYQSNKNDZLXNGH-LTSDGYHESA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.133 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.223 |
| Compound Name | (3S,6aS,6aS,6bS,8aS,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,6,6b,7,8,9,10,12,12a,13,14,14a-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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.344719800000004 |
| Inchi | InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h10,21-24,31H,9,11-19H2,1-8H3/t21-,22-,23-,24+,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@@H]1CC(CC2)(C)C)(CC[C@H]4[C@]3(CC=C5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bussea Sakalava (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients