[(1S,2R,3S,4S,8S,10R,12R,13S,15S,16S)-15-acetyloxy-4-(acetyloxymethyl)-13-(furan-3-yl)-16-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,12-trimethyl-17-methylidene-6-oxo-5,9-dioxatetracyclo[8.7.0.02,8.012,16]heptadecan-11-yl] 3-methylbutanoate
PubChem CID: 102075001
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C(C1)CC1CC3C(C4CCCC4)CCC3C(C)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@@]C)COC=O)C))))OC=O)C[C@H][C@]7C)[C@@H][C@@H]O5)COC=O)CCC)C)))))[C@@][C@]C6=C))O)[C@@H]OC=O)C)))C[C@H]5cccoc5)))))))))C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C2CCC(C3CCOC3)C2CC2OC3CC(O)OCCC3C21 |
| Classyfire Subclass | Pentacarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,3S,4S,8S,10R,12R,13S,15S,16S)-15-acetyloxy-4-(acetyloxymethyl)-13-(furan-3-yl)-16-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,12-trimethyl-17-methylidene-6-oxo-5,9-dioxatetracyclo[8.7.0.02,8.012,16]heptadecan-11-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H48O13 |
| Scaffold Graph Node Bond Level | C=C1C2CCC(c3ccoc3)C2CC2OC3CC(=O)OCCC3C12 |
| Inchi Key | GUXVBUWQHNKOBR-FUGWJUGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | rohituka 6 |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO, COC, COC(C)=O, coc |
| Compound Name | [(1S,2R,3S,4S,8S,10R,12R,13S,15S,16S)-15-acetyloxy-4-(acetyloxymethyl)-13-(furan-3-yl)-16-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,12-trimethyl-17-methylidene-6-oxo-5,9-dioxatetracyclo[8.7.0.02,8.012,16]heptadecan-11-yl] 3-methylbutanoate |
| Exact Mass | 688.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 688.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H48O13/c1-18(2)12-28(40)48-32-31-30(19(3)36(42)26(46-21(5)38)13-23(35(32,36)8)22-10-11-44-16-22)34(7)24(14-27(39)43-9)33(6,17-45-20(4)37)49-29(41)15-25(34)47-31/h10-11,16,18,23-26,30-32,42H,3,12-15,17H2,1-2,4-9H3/t23-,24+,25-,26-,30-,31+,32?,33+,34+,35+,36+/m0/s1 |
| Smiles | CC(C)CC(=O)OC1[C@H]2[C@H](C(=C)[C@@]3([C@@]1([C@@H](C[C@@H]3OC(=O)C)C4=COC=C4)C)O)[C@]5([C@@H](O2)CC(=O)O[C@]([C@H]5CC(=O)OC)(C)COC(=O)C)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 Aphanamixis Polystachya (Plant) Rel Props:Reference:ISBN:9788185042084