2-methoxy-1-(3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID: 5319762
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-1-(3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFPWYFYZMVDBSM-UHFFFAOYSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.041 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.056 |
| Compound Name | 2-methoxy-1-(3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0786558000000004 |
| Inchi | InChI=1S/C22H34O5/c1-19-8-6-15(23)12-14(19)4-5-17-16(19)7-9-20(2)21(17,25)10-11-22(20,26)18(24)13-27-3/h4,15-17,23,25-26H,5-13H2,1-3H3 |
| Smiles | CC12CCC(CC1=CCC3C2CCC4(C3(CCC4(C(=O)COC)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients