[(1S,4R,5R,6R,7S,8R,11R,13S,14R,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-8-yl] 2-methylpentanoate
PubChem CID: 101232102
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CCCCC=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)[C@H]C)C[C@@H][C@H]6O))O)))))C)))OC7))O))))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,4R,5R,6R,7S,8R,11R,13S,14R,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-8-yl] 2-methylpentanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H40O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3OCC24C(CC2CCCCC2C34)O1 |
| Inchi Key | ISKAQULRAKKTGV-AMUZVUSFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 13,18-dihydroexcelsin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, CO[C@](C)(C)O |
| Compound Name | [(1S,4R,5R,6R,7S,8R,11R,13S,14R,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-8-yl] 2-methylpentanoate |
| Exact Mass | 496.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H40O9/c1-6-7-11(2)21(30)35-18-17-13(4)19(28)26(32)23-24(5)14(12(3)8-15(27)20(24)29)9-16(34-22(18)31)25(17,23)10-33-26/h11-20,23,27-29,32H,6-10H2,1-5H3/t11?,12-,13-,14+,15+,16-,17-,18-,19-,20-,23-,24-,25+,26+/m1/s1 |
| Smiles | CCCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](C[C@H]5C)O)O)C)OC1=O)O)O)C |
| 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 Ailanthus Excelsa (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818