acetic 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]pyridine-3-carboxylate

C38H38N4O10 — CID 171340155

About acetic 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]pyridine-3-carboxylate

acetic 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]pyridine-3-carboxylate (PubChem CID 171340155) has the molecular formula C38H38N4O10 and a molecular weight of 710.74 g/mol. Its IUPAC name is acetic 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]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: acetic 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]pyridine-3-carboxylate
• PubChem CID: 171340155
• Molecular Formula: C38H38N4O10
• Molecular Weight: 710.74 g/mol
• Exact Mass: 710.26
• IUPAC Name: acetic 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]pyridine-3-carboxylate
• SMILES: CC(=O)O.COC(=O)c1cncc(C(=O)N2CC[C@H]3Oc4ccc(cc4)CNC(=O)COc4cccc(c4)-c4cc(ccc4OC)C(=O)N[C@@H]3C2)c1
• InChI: InChI=1S/C36H34N4O8.C2H4O2/c1-45-31-11-8-24-16-29(31)23-4-3-5-28(15-23)47-21-33(41)38-17-22-6-9-27(10-7-22)48-32-12-13-40(20-30(32)39-34(24)42)35(43)25-14-26(19-37-18-25)36(44)46-2;1-2(3)4/h3-11,14-16,18-19,30,32H,12-13,17,20-21H2,1-2H3,(H,38,41)(H,39,42);1H3,(H,3,4)/t30-,32-;/m1./s1
• InChIKey: XKCVEADPUVATPD-UNCJQMLCSA-N
• XLogP: 3.74
• TPSA: 182.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.74
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of acetic 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]pyridine-3-carboxylate?

The IUPAC name of acetic 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]pyridine-3-carboxylate (CID 171340155) is acetic 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]pyridine-3-carboxylate.

What is the SMILES notation for acetic 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]pyridine-3-carboxylate?

The canonical SMILES for acetic 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]pyridine-3-carboxylate is CC(=O)O.COC(=O)c1cncc(C(=O)N2CC[C@H]3Oc4ccc(cc4)CNC(=O)COc4cccc(c4)-c4cc(ccc4OC)C(=O)N[C@@H]3C2)c1.

What is the InChIKey of acetic 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]pyridine-3-carboxylate?

The InChIKey is XKCVEADPUVATPD-UNCJQMLCSA-N. The full InChI is InChI=1S/C36H34N4O8.C2H4O2/c1-45-31-11-8-24-16-29(31)23-4-3-5-28(15-23)47-21-33(41)38-17-22-6-9-27(10-7-22)48-32-12-13-40(20-30(32)39-34(24)42)35(43)25-14-26(19-37-18-25)36(44)46-2;1-2(3)4/h3-11,14-16,18-19,30,32H,12-13,17,20-21H2,1-2H3,(H,38,41)(H,39,42);1H3,(H,3,4)/t30-,32-;/m1./s1.

What are the key properties of acetic 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]pyridine-3-carboxylate?

acetic 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]pyridine-3-carboxylate has a molecular weight of 710.74 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic 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]pyridine-3-carboxylate is sourced from PubChem (CID 171340155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).