[(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-15-(cyclopropanecarbonyloxy)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] cyclopropanecarboxylate
PubChem CID: 155524648
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| Compound Synonyms | CHEMBL4455051 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-15-(cyclopropanecarbonyloxy)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] cyclopropanecarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C40H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJPXFMDACKWZBZ-CLLLRXBVSA-N |
| Fcsp3 | 0.625 |
| Logs | -5.138 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.538 |
| Compound Name | [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-15-(cyclopropanecarbonyloxy)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] cyclopropanecarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 718.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.621889046153846 |
| Inchi | InChI=1S/C40H46O12/c1-7-20(2)32(42)50-36-38(4)18-27-39(5,30(38)29(35(45)46-6)49-33(43)21-8-9-21)25-12-14-37(3)26(16-28(41)48-31(37)23-13-15-47-19-23)24(25)17-40(36,51-27)52-34(44)22-10-11-22/h7,13,15-17,19,21-22,25,27,29-31,36H,8-12,14,18H2,1-6H3/b20-7+/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)C4CC4)([C@H]5CC[C@]6([C@@H](OC(=O)C=C6C5=C[C@@]1(O3)OC(=O)C7CC7)C8=COC=C8)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients