(35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione

C35H34N2O8 — CID 177419199

IUPAC(35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione
SMILESO=C1COc2ccccc2OC/C=C\COc2ccccc2OCC(=O)Nc2ccccc2OCCCOc2ccccc2N1
InChIInChI=1S/C35H34N2O8/c38-34-24-44-32-18-7-5-16-30(32)42-20-9-10-21-43-31-17-6-8-19-33(31)45-25-35(39)37-27-13-2-4-15-29(27)41-23-11-22-40-28-14-3-1-12-26(28)36-34/h1-10,12-19H,11,20-25H2,(H,36,38)(H,37,39)/b10-9-
InChIKeyAJWPWXZDKGZUFY-KTKRTIGZSA-N
MW610.66 g/mol
LogP5.90
Rot. Bonds

About (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione

(35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione (PubChem CID 177419199) has the molecular formula C35H34N2O8 and a molecular weight of 610.66 g/mol. Its IUPAC name is (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione.

Molecular Properties

Compound Name(35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione
PubChem CID177419199
Molecular FormulaC35H34N2O8
Molecular Weight610.66 g/mol
Exact Mass610.23
IUPAC Name(35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione
SMILESO=C1COc2ccccc2OC/C=C\COc2ccccc2OCC(=O)Nc2ccccc2OCCCOc2ccccc2N1
InChIInChI=1S/C35H34N2O8/c38-34-24-44-32-18-7-5-16-30(32)42-20-9-10-21-43-31-17-6-8-19-33(31)45-25-35(39)37-27-13-2-4-15-29(27)41-23-11-22-40-28-14-3-1-12-26(28)36-34/h1-10,12-19H,11,20-25H2,(H,36,38)(H,37,39)/b10-9-
InChIKeyAJWPWXZDKGZUFY-KTKRTIGZSA-N
XLogP5.90
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione?
The IUPAC name of (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione (CID 177419199) is (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione.
What is the SMILES notation for (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione?
The canonical SMILES for (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione is O=C1COc2ccccc2OC/C=C\COc2ccccc2OCC(=O)Nc2ccccc2OCCCOc2ccccc2N1.
What is the InChIKey of (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione?
The InChIKey is AJWPWXZDKGZUFY-KTKRTIGZSA-N. The full InChI is InChI=1S/C35H34N2O8/c38-34-24-44-32-18-7-5-16-30(32)42-20-9-10-21-43-31-17-6-8-19-33(31)45-25-35(39)37-27-13-2-4-15-29(27)41-23-11-22-40-28-14-3-1-12-26(28)36-34/h1-10,12-19H,11,20-25H2,(H,36,38)(H,37,39)/b10-9-.
What are the key properties of (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione?
(35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione has a molecular weight of 610.66 g/mol, XLogP of 5.90, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione is sourced from PubChem (CID 177419199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).