[(1R,6R,7R,10S,15R,16S,17S,18S,19S,20S)-19,20-diacetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] 2,3-dimethyloxirane-2-carboxylate
PubChem CID: 101321330
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC63)C(CC(C)C3CC3)C7CC4(C5)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@@]C)CC[C@]5C)[C@@H][C@]5OC=O)C)))[C@H][C@@][C@@]9CC[C@@]C6=CC=O)O[C@H]6ccocc5))))))))))C))))OCO%11)O5)C)))))OC=O)C)))))OC=O)CC)OC3C |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC34OC5OC67CC(CC63)C(OC(O)C3CO3)C7CC24O5)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,6R,7R,10S,15R,16S,17S,18S,19S,20S)-19,20-diacetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] 2,3-dimethyloxirane-2-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H44O15 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CCC34OC5OC67CC(CC63)C(OC(=O)C3CO3)C7CC24O5)C(c2ccoc2)O1 |
| Inchi Key | HNHNPSYNCBOFBK-RMCYUZLFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | epoxyfebrinin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OCC1, CC1OC1(C)C(=O)OC, COC(C)=O, COC1(C)OCCO1, coc |
| Compound Name | [(1R,6R,7R,10S,15R,16S,17S,18S,19S,20S)-19,20-diacetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] 2,3-dimethyloxirane-2-carboxylate |
| Exact Mass | 740.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 740.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H44O15/c1-18-32(6,49-18)29(43)48-27-31(5)17-36-33(7,22(31)14-24(41)44-9)35-12-11-30(4)23(15-25(42)47-26(30)21-10-13-45-16-21)37(35,53-34(8,51-35)52-36)28(46-19(2)39)38(27,36)50-20(3)40/h10,13,15-16,18,22,26-28H,11-12,14,17H2,1-9H3/t18?,22-,26-,27-,28-,30+,31-,32?,33+,34?,35-,36?,37+,38-/m0/s1 |
| Smiles | CC1C(O1)(C)C(=O)O[C@H]2[C@]3(CC45[C@]2([C@H]([C@]67C8=CC(=O)O[C@H]([C@@]8(CC[C@@]6([C@]4([C@H]3CC(=O)OC)C)OC(O7)(O5)C)C)C9=COC=C9)OC(=O)C)OC(=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 Soymida Febrifuga (Plant) Rel Props:Reference:ISBN:9788172360818