Lecheronol A
PubChem CID: 10018804
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| Compound Synonyms | lecheronol A, (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one, CHEMBL466163, 692731-38-7 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPYRFKXBXYDQIC-SIXJKMNBSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.118 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.651 |
| Compound Name | Lecheronol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5502333999999998 |
| Inchi | InChI=1S/C20H30O3/c1-6-19(4)11-12-7-8-14-18(2,3)15(21)10-17(23)20(14,5)13(12)9-16(19)22/h6,11,13-14,16-17,22-23H,1,7-10H2,2-5H3/t13-,14-,16+,17+,19-,20-/m0/s1 |
| Smiles | C[C@@]1(C=C2CC[C@@H]3[C@]([C@H]2C[C@H]1O)([C@@H](CC(=O)C3(C)C)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all