[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-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-15-yl] cyclopropanecarboxylate
PubChem CID: 155553355
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| Compound Synonyms | CHEMBL4547630 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| 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)-1-hydroxy-2-methoxy-2-oxoethyl]-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-15-yl] cyclopropanecarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C36H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTMNWMBLPAPMOA-VQXGCMMGSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.018 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.789 |
| Compound Name | [(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-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-15-yl] cyclopropanecarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.75649360425532 |
| Inchi | InChI=1S/C36H42O11/c1-7-18(2)29(39)45-32-34(4)16-24-35(5,27(34)26(38)31(41)42-6)22-10-12-33(3)23(14-25(37)44-28(33)20-11-13-43-17-20)21(22)15-36(32,46-24)47-30(40)19-8-9-19/h7,11,13-15,17,19,22,24,26-28,32,38H,8-10,12,16H2,1-6H3/b18-7+/t22-,24-,26+,27+,28-,32-,33+,34+,35-,36+/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)O)([C@H]4CC[C@]5([C@@H](OC(=O)C=C5C4=C[C@@]1(O3)OC(=O)C6CC6)C7=COC=C7)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients