(3S,6aS,6aR,8aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene
PubChem CID: 5319829
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6aS,6aR,8aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 9.9 |
| Is Pains | False |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZBNXQLCEJJXSC-VFPQIYCUSA-N |
| Fcsp3 | 0.935483870967742 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3S,6aS,6aR,8aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.756287200000001 |
| Inchi | InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3/t21-,23?,24?,25+,28-,29+,30?,31-/m1/s1 |
| Smiles | C[C@]12CCC(C=C1[C@H]3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)OC)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panicum Miliaceum (Plant) Rel Props:Source_db:cmaup_ingredients