(1R,4aR,6R,7S,8aS,10aS)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID: 163009251
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4aR,6R,7S,8aS,10aS)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYKZQTXPZPFUEN-YYIHLBFISA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.093 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.423 |
| Compound Name | (1R,4aR,6R,7S,8aS,10aS)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8350628 |
| Inchi | InChI=1S/C22H32O4/c1-6-20(3)13-15-8-9-17-21(4,10-7-11-22(17,5)19(24)25)16(15)12-18(20)26-14(2)23/h6,12,15,17-18H,1,7-11,13H2,2-5H3,(H,24,25)/t15-,17-,18+,20+,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C=C2[C@@H](CC[C@H]3[C@]2(CCC[C@@]3(C)C(=O)O)C)C[C@@]1(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients