[(1S,3R,4S,5R,7S,8S,9R,11S,12S,16R)-12-(furan-3-yl)-5-hydroxy-7-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-4-yl] 2-methylpropanoate
PubChem CID: 156018022
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| Compound Synonyms | CHEMBL4644326 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4S,5R,7S,8S,9R,11S,12S,16R)-12-(furan-3-yl)-5-hydroxy-7-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-4-yl] 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C31H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBVCPNJQQAYSNL-PYUZESHHSA-N |
| Fcsp3 | 0.7419354838709677 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(1S,3R,4S,5R,7S,8S,9R,11S,12S,16R)-12-(furan-3-yl)-5-hydroxy-7-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.273 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 590.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.759924438095241 |
| Inchi | InChI=1S/C31H42O11/c1-14(2)26(36)41-21-23(35)28(4,5)22(20(34)27(37)38-8)30(7)17-11-29(6)24(16-9-10-39-13-16)40-18(32)12-31(29,42-25(21)30)15(3)19(17)33/h9-10,13-15,17,20-25,34-35H,11-12H2,1-8H3/t15-,17-,20-,21-,22-,23-,24-,25-,29-,30+,31-/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]([C@@H]5OC(=O)C(C)C)O)(C)C)[C@@H](C(=O)OC)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients