(3S,8R,9S,10R,12S,13S,14R,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
PubChem CID: 163097419
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.7 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,8R,9S,10R,12S,13S,14R,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C27H45NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXQFHWPNHJMPKN-WOCWSCBUSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.126 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.232 |
| Compound Name | (3S,8R,9S,10R,12S,13S,14R,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 431.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 431.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.790898200000001 |
| Inchi | InChI=1S/C27H45NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-25,28-31H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22+,23+,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients