[(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] (E)-2-methylbut-2-enoate
PubChem CID: 101273497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| 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] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C36H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTROEEVVYGRQMU-GROLTZPXSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.721 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.408 |
| 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] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 700.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.975250800000002 |
| Inchi | InChI=1S/C36H44O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23+,24-,26-,27-,28-,29?,30+,34+,35-,36+/m0/s1 |
| Smiles | C/C=C(\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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients