methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

C43H50N4O5 — CID 162998126

About methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate (PubChem CID 162998126) has the molecular formula C43H50N4O5 and a molecular weight of 702.90 g/mol. Its IUPAC name is methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[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 (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
• PubChem CID: 162998126
• Molecular Formula: C43H50N4O5
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.38
• IUPAC Name: methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[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=C2Nc3ccccc3C23CCN2C[C@]4(CC5C[C@]67CCOC6CCN6CCC8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)C4OCC[C@]4(C1)C23
• InChI: InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25,31,34,36-38,44H,10-24H2,1-2H3/t25?,31?,34-,36-,37?,38?,39-,40+,41-,42?,43?/m0/s1
• InChIKey: IWNZQRZTZRLAFI-KWUSYGKISA-N
• XLogP: 4.84
• TPSA: 75.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[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 (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate (CID 162998126) is methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[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 (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[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 (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[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=C2Nc3ccccc3C23CCN2C[C@]4(CC5C[C@]67CCOC6CCN6CCC8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)C4OCC[C@]4(C1)C23.

What is the InChIKey of methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?

The InChIKey is IWNZQRZTZRLAFI-KWUSYGKISA-N. The full InChI is InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25,31,34,36-38,44H,10-24H2,1-2H3/t25?,31?,34-,36-,37?,38?,39-,40+,41-,42?,43?/m0/s1.

What are the key properties of methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?

methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[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 702.90 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[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-4,17-diazaheptacyclo[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 162998126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).