[(1S,2S,4S,5R,10R,11S,14S,15R,16R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-16-yl] acetate
PubChem CID: 10530261
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C3CC3C3C4CCC(CC5CCC6CC6C5)C4CCC3C12 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H][C@][C@H]5[C@@H][C@H]O[C@@H]O)[C@@][C@@]C6)C)O3))C)))))C)))C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6CO5)C4CCC3C12 |
| Classyfire Subclass | Eicosanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2S,4S,5R,10R,11S,14S,15R,16R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-16-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O8 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2C3OC3C3C4CCC(CC5CC6OC6CO5)C4CCC3C12 |
| Inchi Key | CFDVWBPMGZMVQC-XEYZXMDGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 16alpha-acetoxyhyoscyamilactol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C, C[C@]12CCO[C@@H](O)[C@@]1(C)O2 |
| Compound Name | [(1S,2S,4S,5R,10R,11S,14S,15R,16R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-16-yl] acetate |
| Exact Mass | 530.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O8/c1-14(19-13-27(4)29(6,38-27)25(33)36-19)22-18(35-15(2)31)12-17-21-16(9-11-26(17,22)3)28(5)20(32)8-7-10-30(28,34)24-23(21)37-24/h7-8,14,16-19,21-25,33-34H,9-13H2,1-6H3/t14-,16+,17+,18-,19+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@H]([C@@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)[C@H]3[C@@H](C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@H]6[C@H](O6)[C@@]7([C@@]5(C(=O)C=CC7)C)O)C)OC(=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 Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788190648912