[(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-methylpropanoate
PubChem CID: 20056404
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| Compound Synonyms | SCHEMBL1996451 |
|---|---|
| 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]CC)C)[C@H]OC=O)C)))[C@]C[C@]6C)[C@H]CC[C@@][C@H][C@@]6O9)[C@@H]%10OC=O)CC)C))))))CC=O)O[C@H]6cccoc5))))))))))C))))))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| 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-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H44O12 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 |
| Inchi Key | BMOKIURQDMYBJC-HRMGYQLMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | xyloccensin j |
| 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-methylpropanoate |
| Exact Mass | 632.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 632.7 |
| 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/C33H44O12/c1-16(2)25(37)44-27-31-19(9-11-29(6)21(31)14-23(36)43-24(29)18-10-12-41-15-18)30(7)20(13-22(35)40-8)28(4,5)26(42-17(3)34)32(27,38)33(30,39)45-31/h10,12,15-16,19-21,24,26-27,38-39H,9,11,13-14H2,1-8H3/t19-,20+,21-,24+,26+,27+,29-,30-,31-,32+,33?/m1/s1 |
| Smiles | CC(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:9788172363093