[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

C116H154BrF2N3O24 — CID 158036922

IUPAC[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
SMILESC.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
InChIInChI=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
InChIKeyFHWBCXKQLPPGQU-CPGGAXFGSA-N
MW2092.40 g/mol
LogP23.48
Rot. Bonds27

About [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

[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.

Molecular Properties

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 CID158036922
Molecular FormulaC116H154BrF2N3O24
Molecular Weight2092.40 g/mol
Exact Mass2090.01
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
SMILESC.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
InChIInChI=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
InChIKeyFHWBCXKQLPPGQU-CPGGAXFGSA-N
XLogP23.48
TPSA344.28 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms146
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002092.40
LogP ≤ 523.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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 (CID 158036922) 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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is 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.
What is the InChIKey of [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?
The InChIKey is FHWBCXKQLPPGQU-CPGGAXFGSA-N. The full InChI is 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.
What are the key properties of [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?
[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 has a molecular weight of 2092.40 g/mol, XLogP of 23.48, 27 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158036922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).