17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione

C28H29N5O6 — CID 10143231

IUPAC17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C28H29N5O6/c34-27-23-21-17-32(25-19(21)3-1-5-29-25)7-9-36-11-13-38-15-16-39-14-12-37-10-8-33-18-22(24(23)28(35)31-27)20-4-2-6-30-26(20)33/h1-6,17-18H,7-16H2,(H,31,34,35)
InChIKeyGJJAFPBCJBFVII-UHFFFAOYSA-N
MW531.57 g/mol
LogP2.03
Rot. Bonds

About 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione

17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione (PubChem CID 10143231) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione.

Molecular Properties

Compound Name17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione
PubChem CID10143231
Molecular FormulaC28H29N5O6
Molecular Weight531.57 g/mol
Exact Mass531.21
IUPAC Name17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C28H29N5O6/c34-27-23-21-17-32(25-19(21)3-1-5-29-25)7-9-36-11-13-38-15-16-39-14-12-37-10-8-33-18-22(24(23)28(35)31-27)20-4-2-6-30-26(20)33/h1-6,17-18H,7-16H2,(H,31,34,35)
InChIKeyGJJAFPBCJBFVII-UHFFFAOYSA-N
XLogP2.03
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione?
The IUPAC name of 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione (CID 10143231) is 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione.
What is the SMILES notation for 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione?
The canonical SMILES for 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione is O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21.
What is the InChIKey of 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione?
The InChIKey is GJJAFPBCJBFVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6/c34-27-23-21-17-32(25-19(21)3-1-5-29-25)7-9-36-11-13-38-15-16-39-14-12-37-10-8-33-18-22(24(23)28(35)31-27)20-4-2-6-30-26(20)33/h1-6,17-18H,7-16H2,(H,31,34,35).
What are the key properties of 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione?
17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione has a molecular weight of 531.57 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20,23,26-tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione is sourced from PubChem (CID 10143231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).