[6-(Furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,9,13,13-tetramethyl-18-(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate
PubChem CID: 101967057
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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)CCCCCC)CCC=CC=O)OC6cccoc5)))))))))C6OC9O)CCC%13C)C))OC=O)CCC))C)))))C5OC=O)CCC))C)))))O))))))C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,9,13,13-tetramethyl-18-(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H50O12 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 |
| Inchi Key | ANTPTERPAZSIMG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | xyloccensin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OCC1, CO, COC(C)(C)O, COC(C)=O, coc |
| Compound Name | [6-(Furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,9,13,13-tetramethyl-18-(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate |
| Exact Mass | 686.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 686.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H50O12/c1-10-18(3)29(40)47-31-33(6,7)22(14-24(38)44-9)27-26-20(5)16-34(8)23(15-25(39)46-28(34)21-12-13-45-17-21)35(26)32(48-30(41)19(4)11-2)36(31,42)37(27,43)49-35/h12-13,15,17-20,22,26-28,31-32,42-43H,10-11,14,16H2,1-9H3 |
| Smiles | CCC(C)C(=O)OC1C(C(C2C3C(CC4(C(OC(=O)C=C4C35C(C1(C2(O5)O)O)OC(=O)C(C)CC)C6=COC=C6)C)C)CC(=O)OC)(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 Xylocarpus Moluccensis (Plant) Rel Props:Reference:ISBN:9788185042084