[(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol

C38H44N4O2 — CID 102247137

About [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol

[(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol (PubChem CID 102247137) has the molecular formula C38H44N4O2 and a molecular weight of 588.80 g/mol. Its IUPAC name is [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol.

Molecular Properties

• Compound Name: [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol
• PubChem CID: 102247137
• Molecular Formula: C38H44N4O2
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.35
• IUPAC Name: [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol
• SMILES: C[C@H]1OC[C@@H]2[C@H]3C[C@@H]4N(CCC45c4ccccc4N[C@@H]25)[C@@H](/C=C/C2=CN4CCC56c7ccccc7N[C@H]5[C@H](CO)[C@H]2C[C@H]46)[C@H]31
• InChI: InChI=1S/C38H44N4O2/c1-21-34-24-17-33-38(28-7-3-5-9-30(28)40-36(38)26(24)20-44-21)13-15-42(33)31(34)11-10-22-18-41-14-12-37-27-6-2-4-8-29(27)39-35(37)25(19-43)23(22)16-32(37)41/h2-11,18,21,23-26,31-36,39-40,43H,12-17,19-20H2,1H3/b11-10+/t21-,23+,24-,25-,26-,31+,32+,33+,34+,35+,36+,37?,38?/m1/s1
• InChIKey: FMNWIRPKXNZZBL-ZBXSNBANSA-N
• XLogP: 4.73
• TPSA: 60.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol?

The IUPAC name of [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol (CID 102247137) is [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol.

What is the SMILES notation for [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol?

The canonical SMILES for [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol is C[C@H]1OC[C@@H]2[C@H]3C[C@@H]4N(CCC45c4ccccc4N[C@@H]25)[C@@H](/C=C/C2=CN4CCC56c7ccccc7N[C@H]5[C@H](CO)[C@H]2C[C@H]46)[C@H]31.

What is the InChIKey of [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol?

The InChIKey is FMNWIRPKXNZZBL-ZBXSNBANSA-N. The full InChI is InChI=1S/C38H44N4O2/c1-21-34-24-17-33-38(28-7-3-5-9-30(28)40-36(38)26(24)20-44-21)13-15-42(33)31(34)11-10-22-18-41-14-12-37-27-6-2-4-8-29(27)39-35(37)25(19-43)23(22)16-32(37)41/h2-11,18,21,23-26,31-36,39-40,43H,12-17,19-20H2,1H3/b11-10+/t21-,23+,24-,25-,26-,31+,32+,33+,34+,35+,36+,37?,38?/m1/s1.

What are the key properties of [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol?

[(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol has a molecular weight of 588.80 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R,11R,17S)-12-[(E)-2-[(12S,13R,16R,17S,18R,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-10-yl]methanol is sourced from PubChem (CID 102247137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).