(1R,3S,7S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
PubChem CID: 5318633
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3S,7S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C23H38O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFVIIASIYASSNN-JSVNGNBYSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -3.546 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.303 |
| Compound Name | (1R,3S,7S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.285228600000002 |
| Inchi | InChI=1S/C23H38O4/c1-20(2)26-13-19(27-20)21(3)9-8-17-15(10-21)6-7-18-22(4,14-24)11-16(25)12-23(17,18)5/h10,16-19,24-25H,6-9,11-14H2,1-5H3/t16-,17?,18?,19?,21+,22+,23?/m1/s1 |
| Smiles | C[C@@]1(CCC2C(=C1)CCC3C2(C[C@@H](C[C@@]3(C)CO)O)C)C4COC(O4)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients