CID 12019675
PubChem CID: 12019675
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| Compound Synonyms | Nicandrenone, CHEMBL464028, NS00093765, (1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one |
|---|---|
| Topological Polar Surface Area | 91.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWHVEHULNLETOV-FBGLMBAISA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.812 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.76 |
| Compound Name | CID 12019675 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.30004703529412 |
| Inchi | InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3/t14-,18-,19?,21-,22-,23-,24+,25-,26-,27+,28-/m0/s1 |
| Smiles | C[C@H](C1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)[C@H]5[C@H](CC4)[C@]6(C(=O)C=CC[C@@]6([C@@H]7[C@H]5O7)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nicandra Physalodes (Plant) Rel Props:Source_db:cmaup_ingredients