methyl 2-acetyloxy-2-[(1R,5R,6R,13S,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]acetate
PubChem CID: 98042567
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| Compound Synonyms | SWIETENOLIDE DIACETATE, SR-05000002753, SR-05000002753-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| 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)COC=O)C)))[C@H]C=O)[C@]6C)CCC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))OC=O)C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 2-acetyloxy-2-[(1R,5R,6R,13S,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]acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H38O10 |
| Scaffold Graph Node Bond Level | O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 |
| Inchi Key | KCXNWOIFSVEZCW-GMZSMPINSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | swietenolide diacetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, COC(C)=O, coc |
| Compound Name | methyl 2-acetyloxy-2-[(1R,5R,6R,13S,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]acetate |
| Exact Mass | 570.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.6 |
| Gi Absorption | False |
| 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/C31H38O10/c1-15(32)39-23(28(36)37-7)24-29(3,4)27(40-16(2)33)19-12-18-20(31(24,6)25(19)35)8-10-30(5)21(18)13-22(34)41-26(30)17-9-11-38-14-17/h9,11,14,19-20,23-24,26-27H,8,10,12-13H2,1-7H3/t19-,20?,23?,24+,26+,27?,30-,31-/m1/s1 |
| Smiles | CC(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@H]([C@@]4(CCC3[C@@](C2=O)([C@H](C1(C)C)C(C(=O)OC)OC(=O)C)C)C)C5=COC=C5 |
| 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 Swietenia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084