[(1S,2R,6R,7R,10R,11S,12S,14S,15S,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-methylbutanoate
PubChem CID: 20056403
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@@]C)[C@H]CC[C@@][C@H][C@]6OC9O)[C@][C@H]C%13C)C))OC=O)C))))[C@H]5OC=O)CCC))C)))))O)))))CC=O)O[C@H]6cccoc5))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,6R,7R,10R,11S,12S,14S,15S,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H46O12 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 |
| Inchi Key | QOPYHRWNKNBRMM-XHBTZCGUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | xyloccensin i |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)(C)O, COC(C)=O, coc |
| Compound Name | [(1S,2R,6R,7R,10R,11S,12S,14S,15S,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-methylbutanoate |
| Exact Mass | 646.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 646.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H46O12/c1-9-17(2)26(38)45-28-32-20(10-12-30(6)22(32)15-24(37)44-25(30)19-11-13-42-16-19)31(7)21(14-23(36)41-8)29(4,5)27(43-18(3)35)33(28,39)34(31,40)46-32/h11,13,16-17,20-22,25,27-28,39-40H,9-10,12,14-15H2,1-8H3/t17?,20-,21+,22-,25+,27+,28+,30-,31-,32-,33+,34?/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@]23[C@H](CC[C@@]4([C@H]2CC(=O)O[C@H]4C5=COC=C5)C)[C@@]6([C@H](C([C@@H]([C@]1(C6(O3)O)O)OC(=O)C)(C)C)CC(=O)OC)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 Xylocarpus Granatum (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Reference:ISBN:9788185042114