13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone

C48H58N6O8 — CID 100982458

IUPAC13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone
SMILESO=C1COc2c3cccc2Cc2cccc4c2OCC(=O)NCCCNCCCNC(=O)COc2c(cccc2Cc2cccc(c2OCC(=O)NCCCNCCCN1)C3)C4
InChIInChI=1S/C48H58N6O8/c55-41-29-59-45-33-9-1-13-37(45)27-38-14-3-11-35-26-36-12-4-16-40(48(36)62-32-44(58)54-24-8-20-50-19-7-23-53-43(57)31-61-47(35)38)28-39-15-2-10-34(25-33)46(39)60-30-42(56)52-22-6-18-49-17-5-21-51-41/h1-4,9-16,49-50H,5-8,17-32H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)
InChIKeyCYXVLGCZAJZWHG-UHFFFAOYSA-N
MW847.03 g/mol
LogP3.11
Rot. Bonds

About 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone

13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone (PubChem CID 100982458) has the molecular formula C48H58N6O8 and a molecular weight of 847.03 g/mol. Its IUPAC name is 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone.

Molecular Properties

Compound Name13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone
PubChem CID100982458
Molecular FormulaC48H58N6O8
Molecular Weight847.03 g/mol
Exact Mass846.43
IUPAC Name13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone
SMILESO=C1COc2c3cccc2Cc2cccc4c2OCC(=O)NCCCNCCCNC(=O)COc2c(cccc2Cc2cccc(c2OCC(=O)NCCCNCCCN1)C3)C4
InChIInChI=1S/C48H58N6O8/c55-41-29-59-45-33-9-1-13-37(45)27-38-14-3-11-35-26-36-12-4-16-40(48(36)62-32-44(58)54-24-8-20-50-19-7-23-53-43(57)31-61-47(35)38)28-39-15-2-10-34(25-33)46(39)60-30-42(56)52-22-6-18-49-17-5-21-51-41/h1-4,9-16,49-50H,5-8,17-32H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)
InChIKeyCYXVLGCZAJZWHG-UHFFFAOYSA-N
XLogP3.11
TPSA177.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone?
The IUPAC name of 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone (CID 100982458) is 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone.
What is the SMILES notation for 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone?
The canonical SMILES for 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone is O=C1COc2c3cccc2Cc2cccc4c2OCC(=O)NCCCNCCCNC(=O)COc2c(cccc2Cc2cccc(c2OCC(=O)NCCCNCCCN1)C3)C4.
What is the InChIKey of 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone?
The InChIKey is CYXVLGCZAJZWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N6O8/c55-41-29-59-45-33-9-1-13-37(45)27-38-14-3-11-35-26-36-12-4-16-40(48(36)62-32-44(58)54-24-8-20-50-19-7-23-53-43(57)31-61-47(35)38)28-39-15-2-10-34(25-33)46(39)60-30-42(56)52-22-6-18-49-17-5-21-51-41/h1-4,9-16,49-50H,5-8,17-32H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58).
What are the key properties of 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone?
13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone has a molecular weight of 847.03 g/mol, XLogP of 3.11, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone is sourced from PubChem (CID 100982458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).