methyl (2S)-2-[(1S,3S,5R,7S,8S,9R,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]-2-hydroxyacetate
PubChem CID: 156014047
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| Compound Synonyms | CHEMBL4635654 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2S)-2-[(1S,3S,5R,7S,8S,9R,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]-2-hydroxyacetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C29H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAMWBGKSSAUMAS-ZZFKGVOOSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -3.785 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.491 |
| Compound Name | methyl (2S)-2-[(1S,3S,5R,7S,8S,9R,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]-2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5154723948717965 |
| Inchi | InChI=1S/C29H38O10/c1-14-21(32)17-11-27(5)24(16-8-9-36-13-16)38-20(31)12-29(14,27)39-19-10-18(37-15(2)30)26(3,4)23(28(17,19)6)22(33)25(34)35-7/h8-9,13-14,17-19,22-24,33H,10-12H2,1-7H3/t14-,17-,18+,19-,22-,23-,24-,27-,28-,29-/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@@H]2C[C@@]3([C@@]1(CC(=O)O[C@H]3C4=COC=C4)O[C@@H]5[C@]2([C@H](C([C@@H](C5)OC(=O)C)(C)C)[C@@H](C(=O)OC)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients