(1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1,2,6-triol
PubChem CID: 155556994
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| Compound Synonyms | CHEMBL4555509 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1,2,6-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C19H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXCAMHBAYXGWCL-WYBWHWPOSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1,2,6-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.219 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 306.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1544652000000006 |
| Inchi | InChI=1S/C19H30O3/c1-5-17(2)11-12-6-7-14-18(3,13(12)10-16(17)21)9-8-15(20)19(14,4)22/h5,11,13-16,20-22H,1,6-10H2,2-4H3/t13-,14+,15-,16+,17+,18+,19-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@]([C@H]1CCC3=C[C@]([C@H](C[C@@H]23)O)(C)C=C)(C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients