(2S,3R,5R,9R,10R,13R,14R,17S)-17-[1-(4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione
PubChem CID: 5316990
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,5R,9R,10R,13R,14R,17S)-17-[1-(4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C29H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLPOMLNTBDOEOC-OYAQDOQXSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -3.741 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.653 |
| Compound Name | (2S,3R,5R,9R,10R,13R,14R,17S)-17-[1-(4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.964812200000002 |
| Inchi | InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24?,26+,27-,28?,29+/m0/s1 |
| Smiles | CCC1=C(C(=O)OC(C1)C(C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Chamaepitys (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ajuga Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients