(3R,8R,9S,10S,14S,16S,17R)-10,17-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID: 162947407
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| Topological Polar Surface Area | 52.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,8R,9S,10S,14S,16S,17R)-10,17-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C27H43NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMLNDBOUFBIGIL-YDIDKTJNSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.584 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.225 |
| Compound Name | (3R,8R,9S,10S,14S,16S,17R)-10,17-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.937505200000002 |
| Inchi | InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)27(4)23-9-8-22-20(21(23)14-25(27)30)7-6-18-13-19(29)11-12-26(18,22)3/h6,9,16-17,19-22,24-25,28-30H,5,7-8,10-15H2,1-4H3/t16-,17+,19+,20-,21-,22-,24-,25-,26+,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](NC1)[C@@H](C)[C@]2([C@H](C[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@]4(CC[C@H](C5)O)C)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