[(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20S)-18,19,20-triacetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9-(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: 101593085
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;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)-18,19,20-triacetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9-(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 |
| Xlogp | 4.5 |
| Molecular Formula | C47H60O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REKBZDCCPAOPDK-HIAOPHHDSA-N |
| Fcsp3 | 0.723404255319149 |
| Logs | -4.104 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.035 |
| Compound Name | [(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20S)-18,19,20-triacetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9-(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 | 928.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.373 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 929.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.362424206060607 |
| Inchi | InChI=1S/C47H60O19/c1-20(2)30(52)29-31-41(11,32(60-37(29)55)26-15-16-57-18-26)33(61-35(53)21(3)4)34(62-36(54)22(5)6)47-42(12)27(17-28(51)56-14)40(10)19-44(42)46(63-25(9)50,38(40)58-23(7)48)39(59-24(8)49)45(31,47)65-43(13,64-44)66-47/h15-16,18,20-22,27,31-34,38-39,52H,17,19H2,1-14H3/b30-29-/t27-,31+,32-,33-,34+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-/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)OC(=O)C(C)C)OC(=O)C(C)C)([C@@H](OC1=O)C8=COC=C8)C)/O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients