[(6bS,11R)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] octacosanoate
PubChem CID: 5315133
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6bS,11R)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] octacosanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 22.3 |
| Is Pains | False |
| Molecular Formula | C58H102O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOCPUMFFSMQQFX-XKFNALPBSA-N |
| Fcsp3 | 0.9310344827586208 |
| Rotatable Bond Count | 28.0 |
| Compound Name | [(6bS,11R)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] octacosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 846.783 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 846.783 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 847.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -17.3266962 |
| Inchi | InChI=1S/C58H102O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-51(60)61-50-38-40-56(7)49(54(50,4)5)37-41-58(9)53(56)48(59)44-47-52-46(3)45(2)36-39-55(52,6)42-43-57(47,58)8/h44-46,49-50,52-53H,10-43H2,1-9H3/t45-,46?,49?,50?,52?,53?,55?,56?,57-,58?/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4[C@]3(CCC5(C4C([C@@H](CC5)C)C)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients