[(3S,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 162990016
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-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 | 5.7 |
| Molecular Formula | C29H47NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVYUDNWAHWVPPN-UQNSYSFMSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.273 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.806 |
| Compound Name | [(3S,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-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 | 457.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 457.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.029933800000001 |
| Inchi | InChI=1S/C29H47NO3/c1-17-6-9-25(30-16-17)18(2)27-26(33-19(3)31)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-27,30,32H,6,8-16H2,1-5H3/t17-,18+,21-,22-,23-,24-,25-,26+,27-,28-,29-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](NC1)[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 Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients