(4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene

C52H72N4O8 — CID 139092078

IUPAC(4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene
SMILESc1cc2cc(c1)OCCOCCOCCOc1cccc(c1)CN[C@@H]1CCCC[C@H]1NC2.c1cc2cc(c1)OCCOCCOCCOc1cccc(c1)CN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/2C26H36N2O4/c2*1-2-10-26-25(9-1)27-19-21-5-3-7-23(17-21)31-15-13-29-11-12-30-14-16-32-24-8-4-6-22(18-24)20-28-26/h2*3-8,17-18,25-28H,1-2,9-16,19-20H2/t2*25-,26-/m11/s1
InChIKeyAGPACLMKQCRWAZ-GYGKDAMUSA-N
MW881.17 g/mol
LogP7.36
Rot. Bonds

About (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene

(4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene (PubChem CID 139092078) has the molecular formula C52H72N4O8 and a molecular weight of 881.17 g/mol. Its IUPAC name is (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene.

Molecular Properties

Compound Name(4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene
PubChem CID139092078
Molecular FormulaC52H72N4O8
Molecular Weight881.17 g/mol
Exact Mass880.54
IUPAC Name(4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene
SMILESc1cc2cc(c1)OCCOCCOCCOc1cccc(c1)CN[C@@H]1CCCC[C@H]1NC2.c1cc2cc(c1)OCCOCCOCCOc1cccc(c1)CN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/2C26H36N2O4/c2*1-2-10-26-25(9-1)27-19-21-5-3-7-23(17-21)31-15-13-29-11-12-30-14-16-32-24-8-4-6-22(18-24)20-28-26/h2*3-8,17-18,25-28H,1-2,9-16,19-20H2/t2*25-,26-/m11/s1
InChIKeyAGPACLMKQCRWAZ-GYGKDAMUSA-N
XLogP7.36
TPSA121.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.17
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The IUPAC name of (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene (CID 139092078) is (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene.
What is the SMILES notation for (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The canonical SMILES for (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene is c1cc2cc(c1)OCCOCCOCCOc1cccc(c1)CN[C@@H]1CCCC[C@H]1NC2.c1cc2cc(c1)OCCOCCOCCOc1cccc(c1)CN[C@@H]1CCCC[C@H]1NC2.
What is the InChIKey of (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The InChIKey is AGPACLMKQCRWAZ-GYGKDAMUSA-N. The full InChI is InChI=1S/2C26H36N2O4/c2*1-2-10-26-25(9-1)27-19-21-5-3-7-23(17-21)31-15-13-29-11-12-30-14-16-32-24-8-4-6-22(18-24)20-28-26/h2*3-8,17-18,25-28H,1-2,9-16,19-20H2/t2*25-,26-/m11/s1.
What are the key properties of (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
(4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene has a molecular weight of 881.17 g/mol, XLogP of 7.36, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene is sourced from PubChem (CID 139092078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).