(4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,7,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
PubChem CID: 101596841
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| Compound Synonyms | DTXSID701266167, 5945-53-9, (13I+/-,14I(2))-13-Methyl-26-norolean-7-en-3-one |
|---|---|
| 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(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Multiflorane triterpenoids |
| Deep Smiles | O=CCC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,7,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC=C3C2CCC2C3CCC3CCCCC32)C1 |
| Inchi Key | UXHCEYUOPOEVNM-YKCZWCFSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | multiflorenone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | (4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,7,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22-,23+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]1CC(CC2)(C)C)C)(CCC(=O)C5(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 Artemisia Roxburghiana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Senecio Tenuifolius (Plant) Rel Props:Reference:ISBN:9788185042114