[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-2-methoxy-1-(2-methylpropanoyloxy)-2-oxoethyl]-1,3,7-trimethyl-15-(2-methylpropanoyloxy)-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155547610
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4535728 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-2-methoxy-1-(2-methylpropanoyloxy)-2-oxoethyl]-1,3,7-trimethyl-15-(2-methylpropanoyloxy)-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Is Pains | False |
| Molecular Formula | C40H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMMZVJZNWBWHFE-XUIZIXARSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-2-methoxy-1-(2-methylpropanoyloxy)-2-oxoethyl]-1,3,7-trimethyl-15-(2-methylpropanoyloxy)-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.33 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 722.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 722.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.3839874461538475 |
| Inchi | InChI=1S/C40H50O12/c1-11-22(6)34(44)50-36-38(8)18-27-39(9,30(38)29(35(45)46-10)49-32(42)20(2)3)25-12-14-37(7)26(16-28(41)48-31(37)23-13-15-47-19-23)24(25)17-40(36,51-27)52-33(43)21(4)5/h11,13,15-17,19-21,25,27,29-31,36H,12,14,18H2,1-10H3/b22-11+/t25-,27-,29+,30+,31-,36-,37+,38+,39-,40+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@]2(C[C@H]3[C@@]([C@@H]2[C@H](C(=O)OC)OC(=O)C(C)C)([C@H]4CC[C@]5([C@@H](OC(=O)C=C5C4=C[C@@]1(O3)OC(=O)C(C)C)C6=COC=C6)C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients