methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

C43H50N4O7 — CID 177422042

About methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate (PubChem CID 177422042) has the molecular formula C43H50N4O7 and a molecular weight of 734.89 g/mol. Its IUPAC name is methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
• PubChem CID: 177422042
• Molecular Formula: C43H50N4O7
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.37
• IUPAC Name: methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
• SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC4(C[C@@H]5C[C@]67CCO[C@H]6CC[N+]6([O-])CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@H]76)C4OCC[C@]4(C1)[C@H]23
• InChI: InChI=1S/C43H50N4O7/c1-51-30-9-5-7-28-32(30)46-24-38(20-25-21-39-13-18-53-31(39)10-16-47(50)17-12-42(28,36(39)47)43(25,46)49)23-45-15-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)52-2)22-40(35(41)45)14-19-54-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37?,38?,39-,40+,41+,42-,43-,47?/m1/s1
• InChIKey: AKNYDYNRUPSVHW-CZGSBBOKSA-N
• XLogP: 4.18
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?

The IUPAC name of methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate (CID 177422042) is methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate.

What is the SMILES notation for methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?

The canonical SMILES for methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC4(C[C@@H]5C[C@]67CCO[C@H]6CC[N+]6([O-])CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@H]76)C4OCC[C@]4(C1)[C@H]23.

What is the InChIKey of methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?

The InChIKey is AKNYDYNRUPSVHW-CZGSBBOKSA-N. The full InChI is InChI=1S/C43H50N4O7/c1-51-30-9-5-7-28-32(30)46-24-38(20-25-21-39-13-18-53-31(39)10-16-47(50)17-12-42(28,36(39)47)43(25,46)49)23-45-15-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)52-2)22-40(35(41)45)14-19-54-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37?,38?,39-,40+,41+,42-,43-,47?/m1/s1.

What are the key properties of methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?

methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate has a molecular weight of 734.89 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate is sourced from PubChem (CID 177422042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).