[(1S,4R,5R,7S,8S,10S,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylprop-2-enoate
PubChem CID: 101273498
Connections displayed (default: 10).
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4R,5R,7S,8S,10S,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C35H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGHREOOLOVVJJM-BASQVZCZSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.783 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.542 |
| Compound Name | [(1S,4R,5R,7S,8S,10S,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.744893604081636 |
| Inchi | InChI=1S/C35H42O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14,20,22-23,25-29,40H,1,3,13H2,2,4-10H3/t20-,22+,23-,25-,26-,27-,28?,29+,33+,34-,35+/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1[C@@H](C([C@@H]([C@]2(C1O[C@]34[C@@H](C(=O)O[C@H]([C@@]3([C@H]([C@H](C4=C)C2=O)O)C)C5=COC=C5)OC(=O)C)C)CC(=O)OC)(C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients