(3S,6aR,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
PubChem CID: 165380
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| Compound Synonyms | 3-Methoxyoleanane, DTXSID80974856, AKOS040734680, (3S,6aR,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6aR,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene |
| Prediction Hob | 1.0 |
| Xlogp | 10.6 |
| Molecular Formula | C31H54O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJAQOVIJPZOTCG-LWFXAFMDSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.45 |
| Rotatable Bond Count | 1.0 |
| Logd | 6.276 |
| Compound Name | (3S,6aR,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.417 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.417 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 442.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.2097864 |
| Inchi | InChI=1S/C31H54O/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/h21-25H,10-20H2,1-9H3/t21-,22?,23?,24-,25+,28-,29+,30-,31-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@@H](C1CC(CC2)(C)C)CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Panicum Miliaceum (Plant) Rel Props:Source_db:cmaup_ingredients