C116H154BrF2N3O24 — CID 158036922
[2-[3-[(2S,3R,4S,5R,6R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-(diethylamino)-4-formyl-9H-xanthen-9-yl]phenyl]methyl acetate;[(2R,3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;butan-2-one;(2S,3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(difluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde;ethane;methane (PubChem CID 158036922) has the molecular formula C116H154BrF2N3O24 and a molecular weight of 2092.40 g/mol. Its IUPAC name is [2-[3-[(2S,3R,4S,5R,6R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-(diethylamino)-4-formyl-9H-xanthen-9-yl]phenyl]methyl acetate;[(2R,3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;butan-2-one;(2S,3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(difluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde;ethane;methane.
| Compound Name | [2-[3-[(2S,3R,4S,5R,6R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-(diethylamino)-4-formyl-9H-xanthen-9-yl]phenyl]methyl acetate;[(2R,3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;butan-2-one;(2S,3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(difluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde;ethane;methane |
|---|---|
| PubChem CID | 158036922 |
| Molecular Formula | C116H154BrF2N3O24 |
| Molecular Weight | 2092.40 g/mol |
| Exact Mass | 2090.01 |
| IUPAC Name | [2-[3-[(2S,3R,4S,5R,6R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-(diethylamino)-4-formyl-9H-xanthen-9-yl]phenyl]methyl acetate;[(2R,3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;butan-2-one;(2S,3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(difluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde;ethane;methane |
| SMILES | C.C.C.CC.CC.CCC(C)=O.CCN(CC)c1ccc2c(c1)Oc1c(ccc(O)c1C=O)C2c1ccccc1CO.CCN(CC)c1ccc2c(c1)Oc1c(ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1C(F)F)C21OCc2ccccc21.CC[C@H]1O[C@@H](Oc2ccc3c(c2C=O)Oc2cc(N(CC)CC)ccc2C3c2ccccc2COC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1C.CC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](C)[C@H]1C |
| InChI | InChI=1S/C38H45NO8.C31H33F2NO8.C25H25NO4.C11H19BrO3.C4H8O.2C2H6.3CH4/c1-8-32-22(4)23(5)36(44-25(7)42)38(46-32)47-33-18-17-30-35(28-14-12-11-13-26(28)21-43-24(6)41)29-16-15-27(39(9-2)10-3)19-34(29)45-37(30)31(33)20-40;1-3-34(4-2)17-9-10-19-22(13-17)40-28-20(31(19)18-8-6-5-7-16(18)15-39-31)11-12-21(24(28)29(32)33)41-30-27(38)26(37)25(36)23(14-35)42-30;1-3-26(4-2)17-9-10-19-23(13-17)30-25-20(11-12-22(29)21(25)15-28)24(19)18-8-6-5-7-16(18)14-27;1-5-9-6(2)7(3)10(11(12)15-9)14-8(4)13;1-3-4(2)5;2*1-2;;;/h11-20,22-23,32,35-36,38H,8-10,21H2,1-7H3;5-13,23,25-27,29-30,35-38H,3-4,14-15H2,1-2H3;5-13,15,24,27,29H,3-4,14H2,1-2H3;6-7,9-11H,5H2,1-4H3;3H2,1-2H3;2*1-2H3;3*1H4/t22-,23+,32-,35?,36-,38+;23-,25+,26+,27-,30-,31?;;6-,7+,9-,10-,11+;;;;;;/m11.1....../s1 |
| InChIKey | FHWBCXKQLPPGQU-CPGGAXFGSA-N |
| XLogP | 23.48 |
| TPSA | 344.28 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2092.40 |
| LogP ≤ 5 | 23.48 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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