[(1S,3R,4S,5R,6R,7S,8R,9R,10R,12S,13S,17S)-3-acetyloxy-4-formyl-17-(furan-3-yl)-1,6,7-trihydroxy-4,8,10,13-tetramethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 101967116
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=C[C@]C)[C@H]OC=O)C)))C[C@@H][C@][C@H]6[C@@H]O)[C@@H]O)[C@@][C@@H]6C[C@@H][C@@]C6=CC[C@H]5cccoc5)))))))))C))OC=O)C))))))C)))))C))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCOC3)CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,4S,5R,6R,7S,8R,9R,10R,12S,13S,17S)-3-acetyloxy-4-formyl-17-(furan-3-yl)-1,6,7-trihydroxy-4,8,10,13-tetramethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O9 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC2CCCCC23)C(c2ccoc2)C1 |
| Inchi Key | LVCRDBDRGJGTDB-RQZSYWDKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | sendenal |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CC=O, CO, coc |
| Compound Name | [(1S,3R,4S,5R,6R,7S,8R,9R,10R,12S,13S,17S)-3-acetyloxy-4-formyl-17-(furan-3-yl)-1,6,7-trihydroxy-4,8,10,13-tetramethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| Exact Mass | 544.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 544.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H40O9/c1-15(32)38-22-12-21(34)30(6)20-11-23(39-16(2)33)28(4)18(17-9-10-37-13-17)7-8-19(28)29(20,5)26(36)24(35)25(30)27(22,3)14-31/h8-10,13-14,18,20-26,34-36H,7,11-12H2,1-6H3/t18-,20-,21-,22+,23-,24+,25-,26+,27+,28-,29-,30-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@]3([C@H](C[C@H]([C@@]([C@@H]3[C@H]([C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=COC=C5)C)O)O)(C)C=O)OC(=O)C)O)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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818