(1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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

C53H71BrN2O13 — CID 89203674

IUPAC(1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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
SMILESC=C1C[C@@H]2C[C@@H]3C[C@@H](O)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3OC(/C(C)=C/c4coc(C[C@]5(O)C[C@H](CO)C[C@H]([C@H](O)/C=C(C)/C=C/[C@H](CO)C/C=C/Br)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C
InChIInChI=1S/C53H71BrN2O13/c1-31(14-15-36(27-57)9-8-16-54)19-44(60)47-21-37(28-58)25-53(62,69-47)26-49-55-38(29-63-49)20-33(3)51-35(5)52-34(4)45(67-51)11-7-12-48-56-43(30-64-48)46-23-39(59)22-42(66-46)24-41-18-32(2)17-40(65-41)10-6-13-50(61)68-52/h6-8,12-16,19-20,29-30,34-37,39-42,44-47,51-52,57-60,62H,2,9-11,17-18,21-28H2,1,3-5H3/b12-7+,13-6-,15-14+,16-8+,31-19+,33-20+/t34-,35-,36+,37+,39+,40-,41+,42-,44+,45+,46+,47+,51?,52-,53-/m0/s1
InChIKeyKZUFUUDXUQKBSE-USCJWUNKSA-N
MW1024.06 g/mol
LogP7.94
Rot. Bonds12

About (1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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 89203674) has the molecular formula C53H71BrN2O13 and a molecular weight of 1024.06 g/mol. Its IUPAC name is (1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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 CID89203674
Molecular FormulaC53H71BrN2O13
Molecular Weight1024.06 g/mol
Exact Mass1022.41
IUPAC Name(1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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
SMILESC=C1C[C@@H]2C[C@@H]3C[C@@H](O)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3OC(/C(C)=C/c4coc(C[C@]5(O)C[C@H](CO)C[C@H]([C@H](O)/C=C(C)/C=C/[C@H](CO)C/C=C/Br)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C
InChIInChI=1S/C53H71BrN2O13/c1-31(14-15-36(27-57)9-8-16-54)19-44(60)47-21-37(28-58)25-53(62,69-47)26-49-55-38(29-63-49)20-33(3)51-35(5)52-34(4)45(67-51)11-7-12-48-56-43(30-64-48)46-23-39(59)22-42(66-46)24-41-18-32(2)17-40(65-41)10-6-13-50(61)68-52/h6-8,12-16,19-20,29-30,34-37,39-42,44-47,51-52,57-60,62H,2,9-11,17-18,21-28H2,1,3-5H3/b12-7+,13-6-,15-14+,16-8+,31-19+,33-20+/t34-,35-,36+,37+,39+,40-,41+,42-,44+,45+,46+,47+,51?,52-,53-/m0/s1
InChIKeyKZUFUUDXUQKBSE-USCJWUNKSA-N
XLogP7.94
TPSA216.43 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.06
LogP ≤ 57.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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 89203674) is (1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3OC(/C(C)=C/c4coc(C[C@]5(O)C[C@H](CO)C[C@H]([C@H](O)/C=C(C)/C=C/[C@H](CO)C/C=C/Br)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,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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 KZUFUUDXUQKBSE-USCJWUNKSA-N. The full InChI is InChI=1S/C53H71BrN2O13/c1-31(14-15-36(27-57)9-8-16-54)19-44(60)47-21-37(28-58)25-53(62,69-47)26-49-55-38(29-63-49)20-33(3)51-35(5)52-34(4)45(67-51)11-7-12-48-56-43(30-64-48)46-23-39(59)22-42(66-46)24-41-18-32(2)17-40(65-41)10-6-13-50(61)68-52/h6-8,12-16,19-20,29-30,34-37,39-42,44-47,51-52,57-60,62H,2,9-11,17-18,21-28H2,1,3-5H3/b12-7+,13-6-,15-14+,16-8+,31-19+,33-20+/t34-,35-,36+,37+,39+,40-,41+,42-,44+,45+,46+,47+,51?,52-,53-/m0/s1.
What are the key properties of (1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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 1024.06 g/mol, XLogP of 7.94, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6E,9R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-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 89203674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).