Umzbfwhmygdvso-qkrmmfofsa-
PubChem CID: 23259004
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| Compound Synonyms | UMZBFWHMYGDVSO-QKRMMFOFSA-, InChI=1/C34H38O9/c1-32(2)26(25(36)31(39)40-5)34(4)22-11-13-33(3)23(16-24(35)42-28(33)19-12-14-41-17-19)20(22)15-21(27(34)37)29(32)43-30(38)18-9-7-6-8-10-18/h6-10,12,14-15,17,21-23,25-26,28-29,36H,11,13,16H2,1-5H3/t21-,22+,23+,25-,26+,28+,29-,33-,34-/m1/s1 |
|---|---|
| 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)C2CCC3C4CCC(CC(C)C5CCCCC5)C(CC3C2C1)C4C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)cccccc6))))))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H]C6=C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C3CC4C(OC(O)C5CCCCC5)CCC(C4O)C3CCC2C(C2CCOC2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| 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] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H38O9 |
| Scaffold Graph Node Bond Level | O=C1CC2C3=CC4C(=O)C(CCC4OC(=O)c4ccccc4)C3CCC2C(c2ccoc2)O1 |
| Inchi Key | UMZBFWHMYGDVSO-QKRMMFOFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | swietenin f |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO, COC(C)=O, cC(=O)OC, coc |
| Compound Name | Umzbfwhmygdvso-qkrmmfofsa- |
| Exact Mass | 590.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 590.7 |
| Gi Absorption | False |
| 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/C34H38O9/c1-32(2)26(25(36)31(39)40-5)34(4)22-11-13-33(3)23(16-24(35)42-28(33)19-12-14-41-17-19)20(22)15-21(27(34)37)29(32)43-30(38)18-9-7-6-8-10-18/h6-10,12,14-15,17,21-23,25-26,28-29,36H,11,13,16H2,1-5H3/t21-,22+,23+,25-,26+,28+,29-,33-,34-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C[C@H]4[C@H](C([C@@H]([C@@]3(C4=O)C)[C@H](C(=O)OC)O)(C)C)OC(=O)C5=CC=CC=C5)[C@@H]1CC(=O)O[C@H]2C6=COC=C6 |
| 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