(12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione

C38H36Br4N4O8 — CID 10772342

About (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione

(12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione (PubChem CID 10772342) has the molecular formula C38H36Br4N4O8 and a molecular weight of 996.34 g/mol. Its IUPAC name is (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione.

Molecular Properties

• Compound Name: (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione
• PubChem CID: 10772342
• Molecular Formula: C38H36Br4N4O8
• Molecular Weight: 996.34 g/mol
• Exact Mass: 991.93
• IUPAC Name: (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione
• SMILES: CO/N=C1\Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2OC)C/C(=N\OC)C(=O)NCCc2cc(Br)c(OC)c(c2)Oc2ccc(cc2Br)CCNC1=O
• InChI: InChI=1S/C38H36Br4N4O8/c1-49-35-27(41)15-23-10-12-44-38(48)30(46-52-4)18-24-16-28(42)36(50-2)34(20-24)54-32-8-6-22(14-26(32)40)17-29(45-51-3)37(47)43-11-9-21-5-7-31(25(39)13-21)53-33(35)19-23/h5-8,13-16,19-20H,9-12,17-18H2,1-4H3,(H,43,47)(H,44,48)/b45-29+,46-30+
• InChIKey: OLVPAEGLNSOVSA-PGZMIIDGSA-N
• XLogP: 8.46
• TPSA: 138.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.34
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione?

The IUPAC name of (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione (CID 10772342) is (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione.

What is the SMILES notation for (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione?

The canonical SMILES for (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione is CO/N=C1\Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2OC)C/C(=N\OC)C(=O)NCCc2cc(Br)c(OC)c(c2)Oc2ccc(cc2Br)CCNC1=O.

What is the InChIKey of (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione?

The InChIKey is OLVPAEGLNSOVSA-PGZMIIDGSA-N. The full InChI is InChI=1S/C38H36Br4N4O8/c1-49-35-27(41)15-23-10-12-44-38(48)30(46-52-4)18-24-16-28(42)36(50-2)34(20-24)54-32-8-6-22(14-26(32)40)17-29(45-51-3)37(47)43-11-9-21-5-7-31(25(39)13-21)53-33(35)19-23/h5-8,13-16,19-20H,9-12,17-18H2,1-4H3,(H,43,47)(H,44,48)/b45-29+,46-30+.

What are the key properties of (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione?

(12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione has a molecular weight of 996.34 g/mol, XLogP of 8.46, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12E,25E)-5,16,21,32-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione is sourced from PubChem (CID 10772342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).