[(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] propanoate
PubChem CID: 23259000
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| 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 | CCC=O)O[C@@H][C@@H]C=C[C@@H][C@@]C6=O))[C@H]C8C)C))[C@H]C=O)OC)))O)))C))CC[C@@][C@H]6CC=O)O[C@H]6cccoc5))))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O9 |
| Scaffold Graph Node Bond Level | O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 |
| Inchi Key | URNHHDHCZWNQPA-JEXNHHEKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | swietenin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO, COC(C)=O, coc |
| Compound Name | [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] propanoate |
| Exact Mass | 542.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 542.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H38O9/c1-7-20(31)38-26-17-12-16-18(30(5,24(17)34)23(28(26,2)3)22(33)27(35)36-6)8-10-29(4)19(16)13-21(32)39-25(29)15-9-11-37-14-15/h9,11-12,14,17-19,22-23,25-26,33H,7-8,10,13H2,1-6H3/t17-,18+,19+,22-,23+,25+,26-,29-,30-/m1/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)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 Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145