[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 162864088
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C29H43NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEZADMVRJKFTLM-AGEFXADYSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.743 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.017 |
| Compound Name | [(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 469.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.304029200000001 |
| Inchi | InChI=1S/C29H43NO4/c1-16-15-30-24(14-25(16)33)17(2)27-26(34-18(3)31)13-23-21-7-6-19-12-20(32)8-10-28(19,4)22(21)9-11-29(23,27)5/h6,16-17,20-23,26-27,32H,7-15H2,1-5H3/t16-,17-,20+,21-,22+,23+,26-,27-,28+,29+/m1/s1 |
| Smiles | C[C@@H]1CN=C(CC1=O)[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients