(1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,4R,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
PubChem CID: 11305849
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| Compound Synonyms | Nicandrenone, SCHEMBL17241083, DTXSID60960530 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC3C3C4CCC(CC5CCC6CC6C5)CC4CCC3C12 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | C[C@H][C@@H]O[C@@H]O)[C@@][C@@]C6)C)O3))C)))))cccccc6)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6CO5)CC4CCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,4R,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 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2C3OC3C3c4ccc(CC5CC6OC6CO5)cc4CCC3C12 |
| Inchi Key | PWHVEHULNLETOV-MVFMJHTJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nic-1, nicandrenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=O, CO, C[C@H]1O[C@H]1C, C[C@]12CCO[C@@H](O)[C@@]1(C)O2 |
| Compound Name | (1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,4R,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 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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]([C@H]1C[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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Nicandra Physalodes (Plant) Rel Props:Reference:ISBN:9770972795006