[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
PubChem CID: 5464491
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| Compound Synonyms | NSC 299117 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H]OC[C@@][C@H][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@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O12 |
| Scaffold Graph Node Bond Level | O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Inchi Key | JSPJNBZMTOABAW-AQFIFPCESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | sendanin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, CO[C@H](C)OC(C)=O, C[C@H]1O[C@@]1(C)C, coc |
| Compound Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
| Exact Mass | 616.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 616.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H40O12/c1-14(33)41-22-11-21(37)31-13-40-27(43-16(3)35)28(22,4)19(31)10-20(36)30(6)25(31)24(38)26(42-15(2)34)29(5)18(17-7-8-39-12-17)9-23-32(29,30)44-23/h7-8,12,18-23,25-27,36-37H,9-11,13H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26-,27-,28+,29+,30+,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818