33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione

C29H24N4O2S — CID 58369776

IUPAC33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione
SMILESO=C1CC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21
InChIInChI=1S/C29H24N4O2S/c34-24-15-25(35)27-23-17-33(29-21(23)8-2-12-31-29)14-4-6-19-10-9-18(36-19)5-3-13-32-16-22(26(24)27)20-7-1-11-30-28(20)32/h1-2,7-12,16-17H,3-6,13-15H2
InChIKeyUMJSCKKZWGDEEM-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.48
Rot. Bonds

About 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione

33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione (PubChem CID 58369776) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione.

Molecular Properties

Compound Name33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione
PubChem CID58369776
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione
SMILESO=C1CC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21
InChIInChI=1S/C29H24N4O2S/c34-24-15-25(35)27-23-17-33(29-21(23)8-2-12-31-29)14-4-6-19-10-9-18(36-19)5-3-13-32-16-22(26(24)27)20-7-1-11-30-28(20)32/h1-2,7-12,16-17H,3-6,13-15H2
InChIKeyUMJSCKKZWGDEEM-UHFFFAOYSA-N
XLogP5.48
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione?
The IUPAC name of 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione (CID 58369776) is 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione.
What is the SMILES notation for 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione?
The canonical SMILES for 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione is O=C1CC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21.
What is the InChIKey of 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione?
The InChIKey is UMJSCKKZWGDEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S/c34-24-15-25(35)27-23-17-33(29-21(23)8-2-12-31-29)14-4-6-19-10-9-18(36-19)5-3-13-32-16-22(26(24)27)20-7-1-11-30-28(20)32/h1-2,7-12,16-17H,3-6,13-15H2.
What are the key properties of 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione?
33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione has a molecular weight of 492.60 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 33-thia-12,14,25,27-tetrazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione is sourced from PubChem (CID 58369776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).