(11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene

C42H44N2O4 — CID 101360638

IUPAC(11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene
SMILESC1=C\CCCCOc2cccc3c2-c2ccc4ccc5ccc(nc5c4n2)-c2c(cccc2OCCCC/1)OCC/C=C\CCCCO3
InChIInChI=1S/C42H44N2O4/c1-2-4-8-12-28-46-36-18-16-20-38-40(36)34-26-24-32-22-21-31-23-25-33(43-41(31)42(32)44-34)39-35(45-27-11-7-3-1)17-15-19-37(39)47-29-13-9-5-6-10-14-30-48-38/h1-2,5,9,15-26H,3-4,6-8,10-14,27-30H2/b2-1-,9-5-
InChIKeyRUQLSVOKHSKIEH-HBRSPCJUSA-N
MW640.82 g/mol
LogP10.67
Rot. Bonds

About (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene

(11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene (PubChem CID 101360638) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene.

Molecular Properties

Compound Name(11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene
PubChem CID101360638
Molecular FormulaC42H44N2O4
Molecular Weight640.82 g/mol
Exact Mass640.33
IUPAC Name(11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene
SMILESC1=C\CCCCOc2cccc3c2-c2ccc4ccc5ccc(nc5c4n2)-c2c(cccc2OCCCC/1)OCC/C=C\CCCCO3
InChIInChI=1S/C42H44N2O4/c1-2-4-8-12-28-46-36-18-16-20-38-40(36)34-26-24-32-22-21-31-23-25-33(43-41(31)42(32)44-34)39-35(45-27-11-7-3-1)17-15-19-37(39)47-29-13-9-5-6-10-14-30-48-38/h1-2,5,9,15-26H,3-4,6-8,10-14,27-30H2/b2-1-,9-5-
InChIKeyRUQLSVOKHSKIEH-HBRSPCJUSA-N
XLogP10.67
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene?
The IUPAC name of (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene (CID 101360638) is (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene.
What is the SMILES notation for (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene?
The canonical SMILES for (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene is C1=C\CCCCOc2cccc3c2-c2ccc4ccc5ccc(nc5c4n2)-c2c(cccc2OCCCC/1)OCC/C=C\CCCCO3.
What is the InChIKey of (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene?
The InChIKey is RUQLSVOKHSKIEH-HBRSPCJUSA-N. The full InChI is InChI=1S/C42H44N2O4/c1-2-4-8-12-28-46-36-18-16-20-38-40(36)34-26-24-32-22-21-31-23-25-33(43-41(31)42(32)44-34)39-35(45-27-11-7-3-1)17-15-19-37(39)47-29-13-9-5-6-10-14-30-48-38/h1-2,5,9,15-26H,3-4,6-8,10-14,27-30H2/b2-1-,9-5-.
What are the key properties of (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene?
(11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene has a molecular weight of 640.82 g/mol, XLogP of 10.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene is sourced from PubChem (CID 101360638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).