(24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione

C30H38N6O3S — CID 164620158

About (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione

(24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione (PubChem CID 164620158) has the molecular formula C30H38N6O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione.

Molecular Properties

• Compound Name: (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione
• PubChem CID: 164620158
• Molecular Formula: C30H38N6O3S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.27
• IUPAC Name: (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione
• SMILES: O=C1CCCC/C=C\CCCCOc2cccc(c2)CCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
• InChI: InChI=1S/C30H38N6O3S/c37-27-15-7-5-3-1-2-4-6-10-21-39-25-14-11-12-23(22-25)17-20-28(38)32-30-36-35-29(40-30)16-9-8-13-24-18-19-26(31-27)34-33-24/h1-2,11-12,14,18-19,22H,3-10,13,15-17,20-21H2,(H,31,34,37)(H,32,36,38)/b2-1-
• InChIKey: SJESMAVOFJCTMV-UPHRSURJSA-N
• XLogP: 6.08
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	6.08
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 (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione?

The IUPAC name of (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione (CID 164620158) is (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione.

What is the SMILES notation for (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione?

The canonical SMILES for (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione is O=C1CCCC/C=C\CCCCOc2cccc(c2)CCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1.

What is the InChIKey of (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione?

The InChIKey is SJESMAVOFJCTMV-UPHRSURJSA-N. The full InChI is InChI=1S/C30H38N6O3S/c37-27-15-7-5-3-1-2-4-6-10-21-39-25-14-11-12-23(22-25)17-20-28(38)32-30-36-35-29(40-30)16-9-8-13-24-18-19-26(31-27)34-33-24/h1-2,11-12,14,18-19,22H,3-10,13,15-17,20-21H2,(H,31,34,37)(H,32,36,38)/b2-1-.

What are the key properties of (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione?

(24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione has a molecular weight of 562.74 g/mol, XLogP of 6.08, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione is sourced from PubChem (CID 164620158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).