(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

C76H105BrN2O13Si2 — CID 11126108

About (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (PubChem CID 11126108) has the molecular formula C76H105BrN2O13Si2 and a molecular weight of 1390.75 g/mol. Its IUPAC name is (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

Molecular Properties

• Compound Name: (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
• PubChem CID: 11126108
• Molecular Formula: C76H105BrN2O13Si2
• Molecular Weight: 1390.75 g/mol
• Exact Mass: 1388.63
• IUPAC Name: (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
• SMILES: C=C1C[C@@H]2C[C@@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C
• InChI: InChI=1S/C76H105BrN2O13Si2/c1-50(35-36-56(81-12)27-25-37-77)40-68(92-93(15,16)74(6,7)8)67-45-61(82-13)46-76(83-14,90-67)47-70-78-55(48-84-70)41-52(3)72-54(5)73-53(4)65(88-72)32-24-33-69-79-64(49-85-69)66-44-60(43-59(87-66)42-58-39-51(2)38-57(86-58)26-23-34-71(80)89-73)91-94(75(9,10)11,62-28-19-17-20-29-62)63-30-21-18-22-31-63/h17-25,28-31,33-37,40-41,48-49,53-54,56-61,65-68,72-73H,2,26-27,32,38-39,42-47H2,1,3-16H3/b33-24+,34-23-,36-35+,37-25+,50-40+,52-41+/t53-,54-,56+,57-,58+,59+,60+,61+,65+,66+,67+,68+,72-,73-,76-/m0/s1
• InChIKey: OMNMONJDWLFMNZ-SWIFMHEMSA-N
• XLogP: 16.03
• TPSA: 161.43 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.75
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The IUPAC name of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (CID 11126108) is (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

What is the SMILES notation for (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The canonical SMILES for (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is C=C1C[C@@H]2C[C@@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C.

What is the InChIKey of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The InChIKey is OMNMONJDWLFMNZ-SWIFMHEMSA-N. The full InChI is InChI=1S/C76H105BrN2O13Si2/c1-50(35-36-56(81-12)27-25-37-77)40-68(92-93(15,16)74(6,7)8)67-45-61(82-13)46-76(83-14,90-67)47-70-78-55(48-84-70)41-52(3)72-54(5)73-53(4)65(88-72)32-24-33-69-79-64(49-85-69)66-44-60(43-59(87-66)42-58-39-51(2)38-57(86-58)26-23-34-71(80)89-73)91-94(75(9,10)11,62-28-19-17-20-29-62)63-30-21-18-22-31-63/h17-25,28-31,33-37,40-41,48-49,53-54,56-61,65-68,72-73H,2,26-27,32,38-39,42-47H2,1,3-16H3/b33-24+,34-23-,36-35+,37-25+,50-40+,52-41+/t53-,54-,56+,57-,58+,59+,60+,61+,65+,66+,67+,68+,72-,73-,76-/m0/s1.

What are the key properties of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one has a molecular weight of 1390.75 g/mol, XLogP of 16.03, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is sourced from PubChem (CID 11126108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).