(16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone

C37H57N5O6 — CID 131937348

About (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone

(16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone (PubChem CID 131937348) has the molecular formula C37H57N5O6 and a molecular weight of 667.89 g/mol. Its IUPAC name is (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone.

Molecular Properties

• Compound Name: (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone
• PubChem CID: 131937348
• Molecular Formula: C37H57N5O6
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.43
• IUPAC Name: (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone
• SMILES: CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C37H57N5O6/c1-24(2)18-31-35(46)41-34(25(3)43)36(47)39-14-6-7-16-42(22-27-12-13-28-21-30(27)37(28,4)5)17-9-15-38-33(45)23-48-29-11-8-10-26(19-29)20-32(44)40-31/h8,10-12,19,24-25,28,30-31,34,43H,6-7,9,13-18,20-23H2,1-5H3,(H,38,45)(H,39,47)(H,40,44)(H,41,46)/t25-,28+,30+,31-,34+/m1/s1
• InChIKey: WMGJFHZKZQCTAZ-OBZUUKCFSA-N
• XLogP: 2.72
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The IUPAC name of (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone (CID 131937348) is (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone.

What is the SMILES notation for (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The canonical SMILES for (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone is CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The InChIKey is WMGJFHZKZQCTAZ-OBZUUKCFSA-N. The full InChI is InChI=1S/C37H57N5O6/c1-24(2)18-31-35(46)41-34(25(3)43)36(47)39-14-6-7-16-42(22-27-12-13-28-21-30(27)37(28,4)5)17-9-15-38-33(45)23-48-29-11-8-10-26(19-29)20-32(44)40-31/h8,10-12,19,24-25,28,30-31,34,43H,6-7,9,13-18,20-23H2,1-5H3,(H,38,45)(H,39,47)(H,40,44)(H,41,46)/t25-,28+,30+,31-,34+/m1/s1.

What are the key properties of (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

(16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone has a molecular weight of 667.89 g/mol, XLogP of 2.72, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone is sourced from PubChem (CID 131937348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).