[(5R,6R,7S,8R,9R,10R,13S,17R)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-6-yl] acetate
PubChem CID: 14378498
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H][C@H]OC=O)C)))[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,6R,7S,8R,9R,10R,13S,17R)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-6-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H36O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 |
| Inchi Key | TXWSMSPRFREESP-YVGMQRIPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6α-acetoxy-16-oxo azadirone, 6α-acetoxy-16-oxoazadirone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC1=CC(=O)CC1, coc |
| Compound Name | [(5R,6R,7S,8R,9R,10R,13S,17R)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-6-yl] acetate |
| Exact Mass | 508.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.6 |
| Gi Absorption | True |
| 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/C30H36O7/c1-16(31)36-24-25-27(3,4)22(34)9-12-29(25,6)20-8-11-28(5)21(30(20,7)26(24)37-17(2)32)14-19(33)23(28)18-10-13-35-15-18/h9-10,12-15,20,23-26H,8,11H2,1-7H3/t20-,23-,24-,25+,26-,28-,29-,30-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@](C=CC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](C(=O)C=C4[C@@]3([C@@H]1OC(=O)C)C)C5=COC=C5)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Cumingianus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089