(10R,13S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,14-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5318189
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (10R,13S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,14-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGNHEXFRIJLHJE-YSJDAKRKSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.174 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.194 |
| Compound Name | (10R,13S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,14-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| 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 | -3.782662800000001 |
| Inchi | InChI=1S/C22H32O4/c1-19-8-6-15(24)12-14(19)4-5-17-16(19)7-9-21(3)20(17,2)10-11-22(21,26)18(25)13-23/h12,16-17,23,26H,4-11,13H2,1-3H3/t16?,17?,19-,20?,21-,22+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3(CC[C@]4(C(=O)CO)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients