(3S,5S,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1-oxopropan-2-yl]-2,3,4,5,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,12-dione
PubChem CID: 162828278
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,5S,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1-oxopropan-2-yl]-2,3,4,5,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C27H39NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKWLRYIJQILBLO-CHTGKLLNSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.274 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.295 |
| Compound Name | (3S,5S,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1-oxopropan-2-yl]-2,3,4,5,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 441.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 441.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.024294400000001 |
| Inchi | InChI=1S/C27H39NO4/c1-14-9-22(28-13-14)25(32)15(2)18-5-6-19-17-11-23(30)21-10-16(29)7-8-26(21,3)20(17)12-24(31)27(18,19)4/h14-21,29H,5-13H2,1-4H3/t14-,15+,16+,17+,18-,19+,20+,21-,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC(=NC1)C(=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients