[(1R,3R,4S,5R,7S,8R,9S,12S,13S)-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate
PubChem CID: 156020037
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| Compound Synonyms | CHEMBL4648084 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3R,4S,5R,7S,8R,9S,12S,13S)-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C32H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKCUMMTZXJXXDH-LWWSSMBJSA-N |
| Fcsp3 | 0.71875 |
| Logs | -4.625 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.589 |
| Compound Name | [(1R,3R,4S,5R,7S,8R,9S,12S,13S)-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.593952902439026 |
| Inchi | InChI=1S/C32H44O9/c1-17(2)27(36)40-24-25(35)28(4,5)22(14-23(34)38-8)30(7)26(24)41-32-15-20(33)13-21(19-9-12-39-16-19)29(32,6)10-11-31(30,37)18(32)3/h9,12,16-17,21-22,24-26,35,37H,3,10-11,13-15H2,1-2,4-8H3/t21-,22-,24-,25-,26-,29-,30+,31+,32-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1[C@H]2[C@@]([C@H](C([C@H]1O)(C)C)CC(=O)OC)([C@]3(CC[C@]4([C@@H](CC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients