(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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

C53H71BrN2O13 — CID 142064846

About (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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 142064846) has the molecular formula C53H71BrN2O13 and a molecular weight of 1024.06 g/mol. Its IUPAC name is (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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: 142064846
• Molecular Formula: C53H71BrN2O13
• Molecular Weight: 1024.06 g/mol
• Exact Mass: 1022.41
• IUPAC Name: (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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)C[C@@H](O3)c3coc(n3)/C=C/C[C@@H]3C[C@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@@H](C)[C@H](/C(C)=C/c1coc(C[C@]2(OC)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O2)n1)O3
• InChI: InChI=1S/C53H71BrN2O13/c1-32(16-17-38(60-5)13-10-18-54)21-45(58)48-27-43(61-6)28-53(62-7,69-48)29-50-55-36(30-63-50)22-34(3)52-35(4)46-26-40(67-52)11-8-14-49-56-44(31-64-49)47-24-37(57)23-42(66-47)25-41-20-33(2)19-39(65-41)12-9-15-51(59)68-46/h8-10,14-18,21-22,30-31,35,37-43,45-48,52,57-58H,2,11-13,19-20,23-29H2,1,3-7H3/b14-8+,15-9-,17-16+,18-10+,32-21+,34-22+/t35-,37-,38-,39+,40-,41-,42+,43-,45-,46+,47-,48-,52+,53+/m1/s1
• InChIKey: DFEYABKZZVRJBG-MGSRBURASA-N
• XLogP: 9.17
• TPSA: 183.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.06
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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 142064846) is (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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)C[C@@H](O3)c3coc(n3)/C=C/C[C@@H]3C[C@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@@H](C)[C@H](/C(C)=C/c1coc(C[C@]2(OC)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O2)n1)O3.

What is the InChIKey of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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 DFEYABKZZVRJBG-MGSRBURASA-N. The full InChI is InChI=1S/C53H71BrN2O13/c1-32(16-17-38(60-5)13-10-18-54)21-45(58)48-27-43(61-6)28-53(62-7,69-48)29-50-55-36(30-63-50)22-34(3)52-35(4)46-26-40(67-52)11-8-14-49-56-44(31-64-49)47-24-37(57)23-42(66-47)25-41-20-33(2)19-39(65-41)12-9-15-51(59)68-46/h8-10,14-18,21-22,30-31,35,37-43,45-48,52,57-58H,2,11-13,19-20,23-29H2,1,3-7H3/b14-8+,15-9-,17-16+,18-10+,32-21+,34-22+/t35-,37-,38-,39+,40-,41-,42+,43-,45-,46+,47-,48-,52+,53+/m1/s1.

What are the key properties of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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 1024.06 g/mol, XLogP of 9.17, 13 rotatable bonds, 2 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,25S,27R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-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-hydroxy-12-methyl-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 142064846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).