[(1S,2S,4R,5S,6S,10R,11R,14S,15S,18S,20R)-4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
PubChem CID: 102146586
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C3CCCC3)CCC2C2CCC3C4CCCC3(CCC4)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H]OC[C@@]C[C@@]6C)[C@H]OC=O)C)))C[C@@H]6O)))))C[C@H][C@@][C@@H]6C=O)[C@H]OC=O)C)))[C@@]C6=CC[C@H]5cccoc5)))))))))C)))))C))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(C3CCOC3)CCC2C2CCC3C4CCCC3(COC4)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4R,5S,6S,10R,11R,14S,15S,18S,20R)-4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O11 |
| Scaffold Graph Node Bond Level | O=C1CC2C(=CCC2c2ccoc2)C2CCC3C4CCCC3(COC4)C12 |
| Inchi Key | YQSXXKRVYCLMRM-SIUABMRBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | azadirachtanin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO, CO[C@H](C)OC(C)=O, coc |
| Compound Name | [(1S,2S,4R,5S,6S,10R,11R,14S,15S,18S,20R)-4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate |
| Exact Mass | 600.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 600.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H40O11/c1-15(33)41-24-12-23(37)32-14-40-28(43-17(3)35)31(24,6)21(32)11-22(36)30(5)20-8-7-19(18-9-10-39-13-18)29(20,4)27(42-16(2)34)25(38)26(30)32/h8-10,13,19,21-24,26-28,36-37H,7,11-12,14H2,1-6H3/t19-,21?,22+,23-,24+,26-,27-,28-,29-,30+,31-,32+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@]1(C2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5(C4=CC[C@H]5C6=COC=C6)C)OC(=O)C)C)O)C)OC(=O)C)O |
| 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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788171360536; ISBN:9788172360818; ISBN:9788185042053