(2R)-4-ethyl-2-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one
PubChem CID: 44566367
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| Compound Synonyms | CHEMBL494055 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-4-ethyl-2-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C29H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLXAAKCFCCZZLC-FORVDKSSSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.28 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.312 |
| Compound Name | (2R)-4-ethyl-2-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.810517600000001 |
| Inchi | InChI=1S/C29H42O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 |
| Smiles | CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[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 Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all