(2R,4aS,6aR,6aS,14aS,14bS)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic acid
PubChem CID: 162911260
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aR,6aS,14aS,14bS)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | True |
| Molecular Formula | C29H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGEUWSSSLAVCIX-HTKZLECJSA-N |
| Fcsp3 | 0.6206896551724138 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (2R,4aS,6aR,6aS,14aS,14bS)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 496.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8666533333333355 |
| Inchi | InChI=1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)/t19-,25+,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C(=O)O)O)O)C)C)(C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients