methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate

C57H76N2O19SSi — CID 173199058

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2cc([N+](=O)[O-])ccc2O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H76N2O19SSi/c1-16-18-40-47(78-80(14,15)56(8,9)10)32(3)20-17-19-31(2)21-24-42(37-22-26-44-41(28-37)58-33(4)79-44)74-46(63)29-45(57(11,12)52(40)64)76-55(66)70-30-38-27-39(59(67)68)23-25-43(38)75-54-51(73-36(7)62)49(72-35(6)61)48(71-34(5)60)50(77-54)53(65)69-13/h16,21-23,25-28,32,40,42,45,47-51,54H,1,17-20,24,29-30H2,2-15H3/t32-,40+,42-,45-,47-,48-,49-,50-,51+,54+/m0/s1
InChIKeyKMWQYUBMHTWTRH-RYYKZGNDSA-N
MW1153.38 g/mol
LogP10.62
Rot. Bonds15

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate (PubChem CID 173199058) has the molecular formula C57H76N2O19SSi and a molecular weight of 1153.38 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate
PubChem CID173199058
Molecular FormulaC57H76N2O19SSi
Molecular Weight1153.38 g/mol
Exact Mass1152.45
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2cc([N+](=O)[O-])ccc2O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H76N2O19SSi/c1-16-18-40-47(78-80(14,15)56(8,9)10)32(3)20-17-19-31(2)21-24-42(37-22-26-44-41(28-37)58-33(4)79-44)74-46(63)29-45(57(11,12)52(40)64)76-55(66)70-30-38-27-39(59(67)68)23-25-43(38)75-54-51(73-36(7)62)49(72-35(6)61)48(71-34(5)60)50(77-54)53(65)69-13/h16,21-23,25-28,32,40,42,45,47-51,54H,1,17-20,24,29-30H2,2-15H3/t32-,40+,42-,45-,47-,48-,49-,50-,51+,54+/m0/s1
InChIKeyKMWQYUBMHTWTRH-RYYKZGNDSA-N
XLogP10.62
TPSA267.82 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.38
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate (CID 173199058) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2cc([N+](=O)[O-])ccc2O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is KMWQYUBMHTWTRH-RYYKZGNDSA-N. The full InChI is InChI=1S/C57H76N2O19SSi/c1-16-18-40-47(78-80(14,15)56(8,9)10)32(3)20-17-19-31(2)21-24-42(37-22-26-44-41(28-37)58-33(4)79-44)74-46(63)29-45(57(11,12)52(40)64)76-55(66)70-30-38-27-39(59(67)68)23-25-43(38)75-54-51(73-36(7)62)49(72-35(6)61)48(71-34(5)60)50(77-54)53(65)69-13/h16,21-23,25-28,32,40,42,45,47-51,54H,1,17-20,24,29-30H2,2-15H3/t32-,40+,42-,45-,47-,48-,49-,50-,51+,54+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 1153.38 g/mol, XLogP of 10.62, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 173199058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).