(6bR,8aR,12aR,14aR)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one
PubChem CID: 5317740
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6bR,8aR,12aR,14aR)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 8.9 |
| Is Pains | False |
| Molecular Formula | C30H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUPCBKGIPJPDGW-KTYKLETOSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (6bR,8aR,12aR,14aR)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.0550206 |
| Inchi | InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21?,22?,23-,27-,28+,29-,30?/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C4CC=C5C([C@@]4(CCC3([C@@H]1CC(CC2)(C)C)C)C)CCC(=O)C5(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Poa Sphondylodes (Plant) Rel Props:Source_db:cmaup_ingredients