7,22-Ergostadienol acetate
PubChem CID: 14056082
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5alpha-Ergosta-7,22-dien-3beta-ol acetate, 1449-60-1, 7,22-Ergostadienol acetate, [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, (22E)-Ergosta-7,22-dien-3-yl acetate #, 5.alpha.-Ergost-7,22-dien-3.beta.-ol acetate, MXEWOTISHNVRHW-FZUBKCLMSA-N, NSC785951, NSC-785951 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids, Ergostane steroids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6)CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | MXEWOTISHNVRHW-FZUBKCLMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 7,22-ergostadienol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC(=O)OC, CC=C(C)C |
| Compound Name | 7,22-Ergostadienol acetate |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-21,23-24,26-28H,10,12-18H2,1-7H3/b9-8+/t20-,21+,23-,24-,26+,27-,28-,29-,30+/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Tranquebariensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362461