[(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] pentanoate
PubChem CID: 155553133
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| Compound Synonyms | CHEMBL4545417 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| 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] pentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C37H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFGQXFFXJGARJC-HGKQKWFISA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.684 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.199 |
| 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] pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.295620133333336 |
| Inchi | InChI=1S/C37H46O11/c1-8-10-11-26(38)48-37-17-22-23(12-14-34(4)24(22)16-27(39)45-30(34)21-13-15-44-19-21)36(6)25(47-37)18-35(5,29(36)28(40)32(42)43-7)33(37)46-31(41)20(3)9-2/h9,13,15-17,19,23,25,28-30,33,40H,8,10-12,14,18H2,1-7H3/b20-9+/t23-,25-,28+,29+,30-,33-,34+,35+,36-,37+/m0/s1 |
| Smiles | CCCCC(=O)O[C@@]12C=C3[C@H](CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@]6([C@@H](O1)C[C@]([C@H]6[C@H](C(=O)OC)O)([C@@H]2OC(=O)/C(=C/C)/C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients