(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one

C52H70N2O13 — CID 89173144

About (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one

(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one (PubChem CID 89173144) has the molecular formula C52H70N2O13 and a molecular weight of 931.13 g/mol. Its IUPAC name is (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one.

Molecular Properties

• Compound Name: (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one
• PubChem CID: 89173144
• Molecular Formula: C52H70N2O13
• Molecular Weight: 931.13 g/mol
• Exact Mass: 930.49
• IUPAC Name: (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one
• SMILES: C#CC[C@H](/C=C/C(C)=C/[C@@H](O)[C@H]1C[C@@H](CO)C[C@@](O)(Cc2nc(/C=C(\C)[C@@H]3O[C@@H]4C/C=C/C5=NC(CO5)[C@H]5OCC[C@@H](C[C@H]6CC(=C)C[C@H](C/C=C\C(=O)O[C@@H]([C@H]4C)[C@H]3C)O6)O5)co2)O1)CO
• InChI: InChI=1S/C52H70N2O13/c1-7-10-36(27-55)16-15-31(2)21-43(57)45-23-37(28-56)25-52(59,67-45)26-47-53-38(29-61-47)22-33(4)49-35(6)50-34(5)44(65-49)12-9-13-46-54-42(30-62-46)51-60-18-17-40(64-51)24-41-20-32(3)19-39(63-41)11-8-14-48(58)66-50/h1,8-9,13-16,21-22,29,34-37,39-45,49-51,55-57,59H,3,10-12,17-20,23-28,30H2,2,4-6H3/b13-9+,14-8-,16-15+,31-21+,33-22+/t34-,35-,36+,37+,39-,40-,41+,42?,43+,44+,45+,49-,50-,51-,52-/m0/s1
• InChIKey: AROAOQQWZBOXHZ-KCCXIXKESA-N
• XLogP: 5.87
• TPSA: 200.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.13
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one?

The IUPAC name of (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one (CID 89173144) is (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one.

What is the SMILES notation for (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one?

The canonical SMILES for (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one is C#CC[C@H](/C=C/C(C)=C/[C@@H](O)[C@H]1C[C@@H](CO)C[C@@](O)(Cc2nc(/C=C(\C)[C@@H]3O[C@@H]4C/C=C/C5=NC(CO5)[C@H]5OCC[C@@H](C[C@H]6CC(=C)C[C@H](C/C=C\C(=O)O[C@@H]([C@H]4C)[C@H]3C)O6)O5)co2)O1)CO.

What is the InChIKey of (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one?

The InChIKey is AROAOQQWZBOXHZ-KCCXIXKESA-N. The full InChI is InChI=1S/C52H70N2O13/c1-7-10-36(27-55)16-15-31(2)21-43(57)45-23-37(28-56)25-52(59,67-45)26-47-53-38(29-61-47)22-33(4)49-35(6)50-34(5)44(65-49)12-9-13-46-54-42(30-62-46)51-60-18-17-40(64-51)24-41-20-32(3)19-39(63-41)11-8-14-48(58)66-50/h1,8-9,13-16,21-22,29,34-37,39-45,49-51,55-57,59H,3,10-12,17-20,23-28,30H2,2,4-6H3/b13-9+,14-8-,16-15+,31-21+,33-22+/t34-,35-,36+,37+,39-,40-,41+,42?,43+,44+,45+,49-,50-,51-,52-/m0/s1.

What are the key properties of (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one?

(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one has a molecular weight of 931.13 g/mol, XLogP of 5.87, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-2-hydroxy-6-[(1R,2E,4E,6R)-1-hydroxy-6-(hydroxymethyl)-3-methylnona-2,4-dien-8-ynyl]-4-(hydroxymethyl)oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-5(32),6,16-trien-15-one is sourced from PubChem (CID 89173144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).