Simiarenone
PubChem CID: 10410123
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| Compound Synonyms | Simiarenone, 2318-78-7, (3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one, AKOS032962344, FS-9631 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Np Classifier Class | Adianane triterpenoids |
| Deep Smiles | CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC=C[C@H]6CCC=O)C6C)C))))))))))C)))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O |
| Scaffold Graph Node Bond Level | O=C1CCC2C(=CCC3C2CCC2C4CCCC4CCC23)C1 |
| Inchi Key | BCQNFYWIPQQTGS-UBYXKGFDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | simiarenone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | Simiarenone |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-24H,9,11-18H2,1-8H3/t20-,22-,23-,24+,27-,28+,29+,30-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CCC(=O)C5(C)C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Schinus Terebinthifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Trema Orientalis (Plant) Rel Props:Reference:ISBN:9788185042084