(1R,2R,4aS,4bS,7S,8R,10aS)-2,8-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbaldehyde
PubChem CID: 10314847
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4aS,4bS,7S,8R,10aS)-2,8-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHPCBLBUWVTOMU-UFANPLCHSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.132 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.583 |
| Compound Name | (1R,2R,4aS,4bS,7S,8R,10aS)-2,8-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9567272 |
| Inchi | InChI=1S/C20H30O4/c1-12(10-21)13-4-6-15-14(18(13)24)5-7-16-19(15,2)9-8-17(23)20(16,3)11-22/h5,11,13,15-18,21,23-24H,1,4,6-10H2,2-3H3/t13-,15+,16-,17+,18+,19-,20+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@H]2CC[C@H]([C@H]3O)C(=C)CO)(C)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Enanderianus (Plant) Rel Props:Source_db:cmaup_ingredients