methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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

C42H48N4O5 — CID 162674856

IUPACmethyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H]6O[C@H]61)[C@@H]25)[C@]34O
InChIInChI=1S/C42H48N4O5/c1-3-38-19-24-18-37(23-46-29-11-7-5-9-27(29)41(42(24,46)48)13-16-44(35(38)41)21-30-32(38)51-30)22-45-15-12-40-26-8-4-6-10-28(26)43-31(40)25(33(47)49-2)20-39(34(40)45)14-17-50-36(37)39/h4-11,24,30,32,34-36,43,48H,3,12-23H2,1-2H3/t24-,30-,32-,34+,35+,36+,37-,38-,39+,40+,41-,42-/m1/s1
InChIKeyZNXICWHZBIHQPC-YZTCADFOSA-N
MW688.87 g/mol
LogP4.15
Rot. Bonds2

About methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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 162674856) has the molecular formula C42H48N4O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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 CID162674856
Molecular FormulaC42H48N4O5
Molecular Weight688.87 g/mol
Exact Mass688.36
IUPAC Namemethyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H]6O[C@H]61)[C@@H]25)[C@]34O
InChIInChI=1S/C42H48N4O5/c1-3-38-19-24-18-37(23-46-29-11-7-5-9-27(29)41(42(24,46)48)13-16-44(35(38)41)21-30-32(38)51-30)22-45-15-12-40-26-8-4-6-10-28(26)43-31(40)25(33(47)49-2)20-39(34(40)45)14-17-50-36(37)39/h4-11,24,30,32,34-36,43,48H,3,12-23H2,1-2H3/t24-,30-,32-,34+,35+,36+,37-,38-,39+,40+,41-,42-/m1/s1
InChIKeyZNXICWHZBIHQPC-YZTCADFOSA-N
XLogP4.15
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.87
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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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Related Compounds

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CID 101593071
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CID 73534
CID 73534
CID 301819
CID 301819
CID 441539
CID 441539
CID 46883152
CID 46883152
CID 56673596
CID 56673596
CID 162649123
CID 162649123
CID 162653323
CID 162653323
CID 162660478
CID 162660478

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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 162674856) is methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H]6O[C@H]61)[C@@H]25)[C@]34O.
What is the InChIKey of methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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 ZNXICWHZBIHQPC-YZTCADFOSA-N. The full InChI is InChI=1S/C42H48N4O5/c1-3-38-19-24-18-37(23-46-29-11-7-5-9-27(29)41(42(24,46)48)13-16-44(35(38)41)21-30-32(38)51-30)22-45-15-12-40-26-8-4-6-10-28(26)43-31(40)25(33(47)49-2)20-39(34(40)45)14-17-50-36(37)39/h4-11,24,30,32,34-36,43,48H,3,12-23H2,1-2H3/t24-,30-,32-,34+,35+,36+,37-,38-,39+,40+,41-,42-/m1/s1.
What are the key properties of methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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 688.87 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17R,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[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 162674856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).