19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione

C42H34N2O4 — CID 70694290

IUPAC19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione
SMILESO=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2ccc(cc2)COc2cccc1c2
InChIInChI=1S/C42H34N2O4/c45-41-37-6-2-8-39(23-37)47-27-31-10-12-32(13-11-31)28-48-40-9-3-7-38(24-40)42(46)44-26-30-16-20-34(21-17-30)36-5-1-4-35(22-36)33-18-14-29(15-19-33)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46)
InChIKeyDBDRVWNCCYEMEE-UHFFFAOYSA-N
MW630.74 g/mol
LogP8.35
Rot. Bonds

About 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione

19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione (PubChem CID 70694290) has the molecular formula C42H34N2O4 and a molecular weight of 630.74 g/mol. Its IUPAC name is 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione.

Molecular Properties

Compound Name19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione
PubChem CID70694290
Molecular FormulaC42H34N2O4
Molecular Weight630.74 g/mol
Exact Mass630.25
IUPAC Name19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione
SMILESO=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2ccc(cc2)COc2cccc1c2
InChIInChI=1S/C42H34N2O4/c45-41-37-6-2-8-39(23-37)47-27-31-10-12-32(13-11-31)28-48-40-9-3-7-38(24-40)42(46)44-26-30-16-20-34(21-17-30)36-5-1-4-35(22-36)33-18-14-29(15-19-33)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46)
InChIKeyDBDRVWNCCYEMEE-UHFFFAOYSA-N
XLogP8.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione?
The IUPAC name of 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione (CID 70694290) is 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione.
What is the SMILES notation for 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione?
The canonical SMILES for 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione is O=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2ccc(cc2)COc2cccc1c2.
What is the InChIKey of 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione?
The InChIKey is DBDRVWNCCYEMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2O4/c45-41-37-6-2-8-39(23-37)47-27-31-10-12-32(13-11-31)28-48-40-9-3-7-38(24-40)42(46)44-26-30-16-20-34(21-17-30)36-5-1-4-35(22-36)33-18-14-29(15-19-33)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46).
What are the key properties of 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione?
19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione has a molecular weight of 630.74 g/mol, XLogP of 8.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,26-dioxa-12,33-diazaheptacyclo[33.2.2.27,10.221,24.12,6.114,18.127,31]hexatetraconta-1(37),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,27,29,31(40),35,38,41-octadecaene-13,32-dione is sourced from PubChem (CID 70694290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).