16-Acetoxy-7-O-Acetylhorminone
PubChem CID: 14164993
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| Compound Synonyms | 16-Acetoxy-7-O-Acetylhorminone, 269742-39-4, 2-[(4bS,8aS,10R)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate, CID 14164993, SCHEMBL22861865, HY-N1595, AKOS032962226, FS-9697, DA-59881 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=CCCOC=O)C))))C))C=O)C6=O))))O))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(4bS,8aS,10R)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C1CCCCC1CC2 |
| Inchi Key | DPCAYMPTUWTOLE-IASILQIZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 16-acetoxy-7-o-acetylhorminone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=C(O)C(C)=C(C)C(=O)C1=O, COC(C)=O |
| Compound Name | 16-Acetoxy-7-O-Acetylhorminone |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,27H,7-11H2,1-6H3/t12?,15-,16+,24+/m1/s1 |
| Smiles | CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC(=O)C)(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Reference:ISBN:9788185042138