[(3S,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-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: 162986371
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-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 | 5.1 |
| Molecular Formula | C29H45NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRAUXOUEEIAHLL-ZBMPLRJQSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.807 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.948 |
| Compound Name | [(3S,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-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 | 455.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 455.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.620534600000002 |
| Inchi | InChI=1S/C29H45NO3/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/h7,17-18,21-24,26-27,32H,6,8-16H2,1-5H3/t17-,18+,21-,22-,23-,24-,26+,27-,28-,29-/m0/s1 |
| Smiles | C[C@H]1CCC(=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 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