formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate

C36H35N5O10 — CID 171340137

About formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate

formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate (PubChem CID 171340137) has the molecular formula C36H35N5O10 and a molecular weight of 697.70 g/mol. Its IUPAC name is formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate
• PubChem CID: 171340137
• Molecular Formula: C36H35N5O10
• Molecular Weight: 697.70 g/mol
• Exact Mass: 697.24
• IUPAC Name: formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc(C(=O)N2CC[C@H]3Oc4ccc(cc4)CNC(=O)COc4cccc(c4)-c4cc(ccc4OC)C(=O)N[C@@H]3C2)cn1.O=CO
• InChI: InChI=1S/C35H33N5O8.CH2O2/c1-45-30-11-8-23-15-26(30)22-4-3-5-25(14-22)47-20-32(41)38-16-21-6-9-24(10-7-21)48-31-12-13-40(19-29(31)39-33(23)42)34(43)27-17-37-28(18-36-27)35(44)46-2;2-1-3/h3-11,14-15,17-18,29,31H,12-13,16,19-20H2,1-2H3,(H,38,41)(H,39,42);1H,(H,2,3)/t29-,31-;/m1./s1
• InChIKey: BPRCJUIJLIJHJL-WIEMNOLXSA-N
• XLogP: 2.74
• TPSA: 195.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.70
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate?

The IUPAC name of formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate (CID 171340137) is formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate.

What is the SMILES notation for formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate?

The canonical SMILES for formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate is COC(=O)c1cnc(C(=O)N2CC[C@H]3Oc4ccc(cc4)CNC(=O)COc4cccc(c4)-c4cc(ccc4OC)C(=O)N[C@@H]3C2)cn1.O=CO.

What is the InChIKey of formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate?

The InChIKey is BPRCJUIJLIJHJL-WIEMNOLXSA-N. The full InChI is InChI=1S/C35H33N5O8.CH2O2/c1-45-30-11-8-23-15-26(30)22-4-3-5-25(14-22)47-20-32(41)38-16-21-6-9-24(10-7-21)48-31-12-13-40(19-29(31)39-33(23)42)34(43)27-17-37-28(18-36-27)35(44)46-2;2-1-3/h3-11,14-15,17-18,29,31H,12-13,16,19-20H2,1-2H3,(H,38,41)(H,39,42);1H,(H,2,3)/t29-,31-;/m1./s1.

What are the key properties of formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate?

formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate has a molecular weight of 697.70 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyrazine-2-carboxylate is sourced from PubChem (CID 171340137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).