5,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-6-one
PubChem CID: 5316814
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAISWQRKWWBNCW-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.524 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.231 |
| Compound Name | 5,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.936708200000001 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)15-16-27(5)19(17-25)18-9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-29(21,7)30(18,8)24(33)23(27)32/h9,19-23,31-32H,10-17H2,1-8H3 |
| Smiles | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(=O)C2O)C)C)(C)C)O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toxicopueraria Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients