[(3S,8R,9S,10R,12S,13S,14R,16R,17R)-12,16-dihydroxy-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]phenanthren-3-yl] acetate
PubChem CID: 162884082
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| Topological Polar Surface Area | 78.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3S,8R,9S,10R,12S,13S,14R,16R,17R)-12,16-dihydroxy-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]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C29H47NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXYYWRQHTUMIRK-AFDJKIMQSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.011 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.094 |
| Compound Name | [(3S,8R,9S,10R,12S,13S,14R,16R,17R)-12,16-dihydroxy-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]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 473.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 473.351 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 473.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.278627600000001 |
| Inchi | InChI=1S/C29H47NO4/c1-16-6-9-24(30-15-16)17(2)27-25(32)13-23-21-8-7-19-12-20(34-18(3)31)10-11-28(19,4)22(21)14-26(33)29(23,27)5/h7,16-17,20-27,30,32-33H,6,8-15H2,1-5H3/t16-,17+,20-,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([C@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)O)C)O |
| Nring | 5.0 |
| 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