21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone

C27H41N7O6 — CID 177433770

IUPAC21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone
SMILESO=C1CN2CCOCCOCCN(CC(=O)NCCCN3CCN(CCCN1)CC3)C(=O)c1cccc(n1)C2=O
InChIInChI=1S/C27H41N7O6/c35-24-20-33-14-16-39-18-19-40-17-15-34(27(38)23-5-1-4-22(30-23)26(33)37)21-25(36)29-7-3-9-32-12-10-31(11-13-32)8-2-6-28-24/h1,4-5H,2-3,6-21H2,(H,28,35)(H,29,36)
InChIKeyMALQGKIQPHFCMJ-UHFFFAOYSA-N
MW559.67 g/mol
LogP-1.34
Rot. Bonds

About 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone

21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone (PubChem CID 177433770) has the molecular formula C27H41N7O6 and a molecular weight of 559.67 g/mol. Its IUPAC name is 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone.

Molecular Properties

Compound Name21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone
PubChem CID177433770
Molecular FormulaC27H41N7O6
Molecular Weight559.67 g/mol
Exact Mass559.31
IUPAC Name21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone
SMILESO=C1CN2CCOCCOCCN(CC(=O)NCCCN3CCN(CCCN1)CC3)C(=O)c1cccc(n1)C2=O
InChIInChI=1S/C27H41N7O6/c35-24-20-33-14-16-39-18-19-40-17-15-34(27(38)23-5-1-4-22(30-23)26(33)37)21-25(36)29-7-3-9-32-12-10-31(11-13-32)8-2-6-28-24/h1,4-5H,2-3,6-21H2,(H,28,35)(H,29,36)
InChIKeyMALQGKIQPHFCMJ-UHFFFAOYSA-N
XLogP-1.34
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone?
The IUPAC name of 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone (CID 177433770) is 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone.
What is the SMILES notation for 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone?
The canonical SMILES for 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone is O=C1CN2CCOCCOCCN(CC(=O)NCCCN3CCN(CCCN1)CC3)C(=O)c1cccc(n1)C2=O.
What is the InChIKey of 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone?
The InChIKey is MALQGKIQPHFCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O6/c35-24-20-33-14-16-39-18-19-40-17-15-34(27(38)23-5-1-4-22(30-23)26(33)37)21-25(36)29-7-3-9-32-12-10-31(11-13-32)8-2-6-28-24/h1,4-5H,2-3,6-21H2,(H,28,35)(H,29,36).
What are the key properties of 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone?
21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone has a molecular weight of 559.67 g/mol, XLogP of -1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21,24-dioxa-1,4,8,11,15,18,34-heptazatetracyclo[16.8.7.28,11.128,32]hexatriaconta-28(34),29,31-triene-3,16,27,33-tetrone is sourced from PubChem (CID 177433770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).