[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-(3-hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162879532
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-(3-hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C29H41NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GANKTJHOGMIBAJ-ZWPCPUIGSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.878 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.596 |
| Compound Name | [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-(3-hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 467.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 467.304 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 467.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.272618235294119 |
| Inchi | InChI=1S/C29H41NO4/c1-16-12-26(33)27(30-15-16)17(2)21-6-7-22-20-14-25(32)24-13-19(34-18(3)31)8-10-29(24,5)23(20)9-11-28(21,22)4/h12,15,17,19-24,33H,6-11,13-14H2,1-5H3/t17-,19+,20+,21-,22+,23+,24-,28-,29-/m1/s1 |
| Smiles | CC1=CC(=C(N=C1)[C@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)O |
| 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