[(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20S)-18,19-diacetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9,20-bis(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
PubChem CID: 101593086
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1C)CC74 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)C[C@][C@]5C)[C@]O[C@]O6)O[C@@]5[C@@H][C@]9[C@H]%12OC=O)C))))OC=O)C))))OC=O)CC)C)))))[C@H][C@][C@H][C@H]9OC=O)CC)C)))))OC=O)CC)C)))))C)[C@@H]OC=O)/C/6=C/CC)C))O)))))ccocc5))))))))))C |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC(C2CCOC2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2230.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20S)-18,19-diacetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9,20-bis(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H64O19 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC(c2ccoc2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGZDHNRVNZXAGW-BGLBAAERSA-N |
| Fcsp3 | 0.7346938775510204 |
| Logs | -1.5 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.011 |
| Synonyms | chukrasin e |
| Functional Groups | C/C(O)=C(C)C(=O)OC, CC(=O)OC, COC(C)=O, C[C@@]1(OC)OCCO1, coc |
| Compound Name | [(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20S)-18,19-diacetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9,20-bis(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.404 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 957.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.130210164705883 |
| Inchi | InChI=1S/C49H64O19/c1-21(2)31(53)30-32-43(12,33(61-39(30)57)27-16-17-59-19-27)34(62-36(54)22(3)4)35(63-37(55)23(5)6)49-44(13)28(18-29(52)58-15)42(11)20-46(44)48(65-26(10)51,40(42)60-25(9)50)41(64-38(56)24(7)8)47(32,49)67-45(14,66-46)68-49/h16-17,19,21-24,28,32-35,40-41,53H,18,20H2,1-15H3/b31-30-/t28-,32+,33-,34-,35+,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-/m0/s1 |
| Smiles | CC(C)/C(=C/1\[C@@H]2[C@@]([C@H]([C@H]([C@@]34[C@]25[C@@H]([C@]6([C@H]([C@@]7(C[C@]6([C@]3([C@H]7CC(=O)OC)C)O[C@@](O4)(O5)C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)([C@@H](OC1=O)C8=COC=C8)C)/O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all