Swietenolide-3-acetate
PubChem CID: 6708550
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| Compound Synonyms | SWIETENOLIDE-3-ACETATE, KBio3_000819, Spectrum_000602, SpecPlus_000095, Spectrum2_000249, Spectrum3_000030, Spectrum4_001311, Spectrum5_000121, BSPBio_001699, KBioGR_001741, KBioSS_001082, DivK1c_006191, SPBio_000038, SCHEMBL12998447, KBio1_001135, KBio2_001082, KBio2_003650, KBio2_006218, NCGC00179075-01 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H]CC)C)[C@@H]OC=O)C)))[C@H]C=O)[C@]6C)CCC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 2-[(1R,5R,6R,13S,14S,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O9 |
| Scaffold Graph Node Bond Level | O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 |
| Inchi Key | LUDUHKJIKKLONS-AEXLHLMCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | swietenolide and its acetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC(C)=O, coc |
| Compound Name | Swietenolide-3-acetate |
| Exact Mass | 528.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.6 |
| 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/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3/t17-,18?,21?,22+,24+,25+,28-,29-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2CC3=C4CC(=O)O[C@H]([C@@]4(CCC3[C@@](C2=O)([C@H](C1(C)C)C(C(=O)OC)O)C)C)C5=COC=C5 |
| 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 Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788172363093