(2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide

C55H105NO14Si3 — CID 10558098

IUPAC(2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide
SMILESCCO[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H]([N+](C)(C)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]3[C@H]4CC(O[Si](C)(C)C(C)(C)C)O[C@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C4)[C@@H]3OC)O[C@H]2C)C[C@]1(C)O
InChIInChI=1S/C55H105NO14Si3/c1-25-61-50-38(5)63-44(34-55(50,15)58)66-46-37(4)64-51(49(45(46)56(16,17)59)70-73(23,24)54(12,13)14)67-47-39-31-35(2)40(68-71(19,20)52(6,7)8)30-28-26-27-29-36(3)62-42(57)33-41(48(47)60-18)65-43(32-39)69-72(21,22)53(9,10)11/h26-28,30,35-41,43-51,58H,25,29,31-34H2,1-24H3/b27-26+,30-28+/t35-,36-,37+,38-,39-,40+,41-,43?,44-,45-,46+,47+,48+,49+,50-,51-,55+/m1/s1
InChIKeyGMTQVXQVQGXWES-RQKVZEFYSA-N
MW1088.70 g/mol
LogP11.15
Rot. Bonds14

About (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide

(2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide (PubChem CID 10558098) has the molecular formula C55H105NO14Si3 and a molecular weight of 1088.70 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide
PubChem CID10558098
Molecular FormulaC55H105NO14Si3
Molecular Weight1088.70 g/mol
Exact Mass1087.68
IUPAC Name(2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide
SMILESCCO[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H]([N+](C)(C)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]3[C@H]4CC(O[Si](C)(C)C(C)(C)C)O[C@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C4)[C@@H]3OC)O[C@H]2C)C[C@]1(C)O
InChIInChI=1S/C55H105NO14Si3/c1-25-61-50-38(5)63-44(34-55(50,15)58)66-46-37(4)64-51(49(45(46)56(16,17)59)70-73(23,24)54(12,13)14)67-47-39-31-35(2)40(68-71(19,20)52(6,7)8)30-28-26-27-29-36(3)62-42(57)33-41(48(47)60-18)65-43(32-39)69-72(21,22)53(9,10)11/h26-28,30,35-41,43-51,58H,25,29,31-34H2,1-24H3/b27-26+,30-28+/t35-,36-,37+,38-,39-,40+,41-,43?,44-,45-,46+,47+,48+,49+,50-,51-,55+/m1/s1
InChIKeyGMTQVXQVQGXWES-RQKVZEFYSA-N
XLogP11.15
TPSA161.89 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.70
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide with MolForge

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Related Compounds

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 10510428
[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate
CID 10606103
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate
CID 10701292
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 162926834
[(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate
CID 59118004
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate
CID 11967533
[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 90675224
[(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 73213323
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-acetyloxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
CID 90675220
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6R,7R,9R,10R,11E,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 163080548
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 102506808
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 162885671

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide?
The IUPAC name of (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide (CID 10558098) is (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide is CCO[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H]([N+](C)(C)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]3[C@H]4CC(O[Si](C)(C)C(C)(C)C)O[C@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C4)[C@@H]3OC)O[C@H]2C)C[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide?
The InChIKey is GMTQVXQVQGXWES-RQKVZEFYSA-N. The full InChI is InChI=1S/C55H105NO14Si3/c1-25-61-50-38(5)63-44(34-55(50,15)58)66-46-37(4)64-51(49(45(46)56(16,17)59)70-73(23,24)54(12,13)14)67-47-39-31-35(2)40(68-71(19,20)52(6,7)8)30-28-26-27-29-36(3)62-42(57)33-41(48(47)60-18)65-43(32-39)69-72(21,22)53(9,10)11/h26-28,30,35-41,43-51,58H,25,29,31-34H2,1-24H3/b27-26+,30-28+/t35-,36-,37+,38-,39-,40+,41-,43?,44-,45-,46+,47+,48+,49+,50-,51-,55+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide?
(2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide has a molecular weight of 1088.70 g/mol, XLogP of 11.15, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4S,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-N,N,6-trimethyloxan-4-amine oxide is sourced from PubChem (CID 10558098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).