(3S,8R,9S,10R,12S,13S,14S,17R)-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]phenanthrene-3,12-diol
PubChem CID: 101861833
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| Topological Polar Surface Area | 52.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,8R,9S,10R,12S,13S,14S,17R)-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]phenanthrene-3,12-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C27H43NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWWGVLXWLZBQTA-BPYQHENFSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3S,8R,9S,10R,12S,13S,14S,17R)-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]phenanthrene-3,12-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.132805200000002 |
| Inchi | InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)21-8-9-22-20-7-6-18-13-19(29)11-12-26(18,3)23(20)14-25(30)27(21,22)4/h6,16-17,19-23,25,29-30H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22-,23-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients