[(1R,2R,4S,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950632
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4S,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C36H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WECTYIXOCLBPDD-YVBGTGFXSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -4.903 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.259 |
| Compound Name | [(1R,2R,4S,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 640.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.052308782608697 |
| Inchi | InChI=1S/C36H48O10/c1-10-18(2)33(39)46-32-30-31-34(6,17-42-30)26(43-20(4)37)15-27(44-21(5)38)35(31,7)25-14-28(40-9)45-24-13-23(22-11-12-41-16-22)19(3)29(24)36(25,32)8/h10-12,16,23-28,30-32H,13-15,17H2,1-9H3/b18-10+/t23-,24+,25-,26-,27+,28+,30-,31+,32-,34-,35+,36-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5O[C@@H](C4)OC)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients