methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate

C42H46N4O5 — CID 162653323

IUPACmethyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate
SMILESCC[C@@]12C[C@H]3C[C@@]4(CN5c6ccccc6[C@@]6(CCN(C[C@H]7O[C@H]71)[C@@H]26)[C@H]35)C(=O)N1CC[C@]23C(=C(C(=O)OC)C[C@@]5(CCO[C@@H]45)[C@H]12)Nc1ccccc13
InChIInChI=1S/C42H46N4O5/c1-3-38-18-23-19-40(22-46-28-11-7-5-9-26(28)42(31(23)46)12-15-44(34(38)42)21-29-32(38)51-29)36-39(14-17-50-36)20-24(33(47)49-2)30-41(13-16-45(35(39)41)37(40)48)25-8-4-6-10-27(25)43-30/h4-11,23,29,31-32,34-36,43H,3,12-22H2,1-2H3/t23-,29+,31-,32+,34-,35-,36+,38+,39-,40-,41-,42-/m0/s1
InChIKeyNPTYARUGYPJUOR-RPXJNXLNSA-N
MW686.85 g/mol
LogP4.36
Rot. Bonds2

About methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate

methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate (PubChem CID 162653323) has the molecular formula C42H46N4O5 and a molecular weight of 686.85 g/mol. Its IUPAC name is methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate
PubChem CID162653323
Molecular FormulaC42H46N4O5
Molecular Weight686.85 g/mol
Exact Mass686.35
IUPAC Namemethyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate
SMILESCC[C@@]12C[C@H]3C[C@@]4(CN5c6ccccc6[C@@]6(CCN(C[C@H]7O[C@H]71)[C@@H]26)[C@H]35)C(=O)N1CC[C@]23C(=C(C(=O)OC)C[C@@]5(CCO[C@@H]45)[C@H]12)Nc1ccccc13
InChIInChI=1S/C42H46N4O5/c1-3-38-18-23-19-40(22-46-28-11-7-5-9-26(28)42(31(23)46)12-15-44(34(38)42)21-29-32(38)51-29)36-39(14-17-50-36)20-24(33(47)49-2)30-41(13-16-45(35(39)41)37(40)48)25-8-4-6-10-27(25)43-30/h4-11,23,29,31-32,34-36,43H,3,12-22H2,1-2H3/t23-,29+,31-,32+,34-,35-,36+,38+,39-,40-,41-,42-/m0/s1
InChIKeyNPTYARUGYPJUOR-RPXJNXLNSA-N
XLogP4.36
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate?
The IUPAC name of methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate (CID 162653323) is methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate.
What is the SMILES notation for methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate?
The canonical SMILES for methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate is CC[C@@]12C[C@H]3C[C@@]4(CN5c6ccccc6[C@@]6(CCN(C[C@H]7O[C@H]71)[C@@H]26)[C@H]35)C(=O)N1CC[C@]23C(=C(C(=O)OC)C[C@@]5(CCO[C@@H]45)[C@H]12)Nc1ccccc13.
What is the InChIKey of methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate?
The InChIKey is NPTYARUGYPJUOR-RPXJNXLNSA-N. The full InChI is InChI=1S/C42H46N4O5/c1-3-38-18-23-19-40(22-46-28-11-7-5-9-26(28)42(31(23)46)12-15-44(34(38)42)21-29-32(38)51-29)36-39(14-17-50-36)20-24(33(47)49-2)30-41(13-16-45(35(39)41)37(40)48)25-8-4-6-10-27(25)43-30/h4-11,23,29,31-32,34-36,43H,3,12-22H2,1-2H3/t23-,29+,31-,32+,34-,35-,36+,38+,39-,40-,41-,42-/m0/s1.
What are the key properties of methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate?
methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate has a molecular weight of 686.85 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1'S,12R,12'S,14'S,15'S,16R,17S,17'R,22R,22'S,23'R)-14'-ethyl-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate is sourced from PubChem (CID 162653323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).