(15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione

C27H32N6O3S — CID 164626138

About (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione

(15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione (PubChem CID 164626138) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione.

Molecular Properties

• Compound Name: (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione
• PubChem CID: 164626138
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione
• SMILES: O=C1CCc2cccc(c2)OCC/C=C\CCCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
• InChI: InChI=1S/C27H32N6O3S/c34-24-12-4-2-1-3-7-18-36-22-11-8-9-20(19-22)14-17-25(35)28-23-16-15-21(30-31-23)10-5-6-13-26-32-33-27(29-24)37-26/h1,3,8-9,11,15-16,19H,2,4-7,10,12-14,17-18H2,(H,28,31,35)(H,29,33,34)/b3-1-
• InChIKey: KUHJEZRZGYYVKD-IWQZZHSRSA-N
• XLogP: 4.91
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione?

The IUPAC name of (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione (CID 164626138) is (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione.

What is the SMILES notation for (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione?

The canonical SMILES for (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione is O=C1CCc2cccc(c2)OCC/C=C\CCCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1.

What is the InChIKey of (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione?

The InChIKey is KUHJEZRZGYYVKD-IWQZZHSRSA-N. The full InChI is InChI=1S/C27H32N6O3S/c34-24-12-4-2-1-3-7-18-36-22-11-8-9-20(19-22)14-17-25(35)28-23-16-15-21(30-31-23)10-5-6-13-26-32-33-27(29-24)37-26/h1,3,8-9,11,15-16,19H,2,4-7,10,12-14,17-18H2,(H,28,31,35)(H,29,33,34)/b3-1-.

What are the key properties of (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione?

(15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione has a molecular weight of 520.66 g/mol, XLogP of 4.91, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione is sourced from PubChem (CID 164626138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).