17-(1-Hydroxy-2-methoxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID: 5319760
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIZZPDXONVQBAA-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 17-(1-Hydroxy-2-methoxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0613620000000004 |
| Inchi | InChI=1S/C22H34O4/c1-20-9-6-15(23)12-14(20)4-5-16-17(20)7-10-21(2)18(16)8-11-22(21,25)19(24)13-26-3/h4,8,15-17,19,23-25H,5-7,9-13H2,1-3H3 |
| Smiles | CC12CCC(CC1=CCC3C2CCC4(C3=CCC4(C(COC)O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients