methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate

C34H34N4O6 — CID 163181366

About methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate

methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate (PubChem CID 163181366) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate
• PubChem CID: 163181366
• Molecular Formula: C34H34N4O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.25
• IUPAC Name: methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate
• SMILES: CCC1C2=N/C(=C\C3=N/C(=C\C4=N/C(=C5/C(=O)OC(=O)C6=C(C)/C(=C/2)N=C65)C(CCC(=O)OC)C4C)C(C)=C3C(C)=O)C1C
• InChI: InChI=1S/C34H34N4O6/c1-8-19-14(2)21-13-26-28(18(6)39)16(4)23(36-26)11-22-15(3)20(9-10-27(40)43-7)31(37-22)30-32-29(33(41)44-34(30)42)17(5)24(38-32)12-25(19)35-21/h11-15,19-20H,8-10H2,1-7H3/b21-13-,22-11-,23-11-,24-12-,25-12-,26-13-,31-30+
• InChIKey: ZFSDATQRHLMLOS-NTBLXKSESA-N
• XLogP: 4.90
• TPSA: 136.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate?

The IUPAC name of methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate (CID 163181366) is methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate.

What is the SMILES notation for methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate?

The canonical SMILES for methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate is CCC1C2=N/C(=C\C3=N/C(=C\C4=N/C(=C5/C(=O)OC(=O)C6=C(C)/C(=C/2)N=C65)C(CCC(=O)OC)C4C)C(C)=C3C(C)=O)C1C.

What is the InChIKey of methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate?

The InChIKey is ZFSDATQRHLMLOS-NTBLXKSESA-N. The full InChI is InChI=1S/C34H34N4O6/c1-8-19-14(2)21-13-26-28(18(6)39)16(4)23(36-26)11-22-15(3)20(9-10-27(40)43-7)31(37-22)30-32-29(33(41)44-34(30)42)17(5)24(38-32)12-25(19)35-21/h11-15,19-20H,8-10H2,1-7H3/b21-13-,22-11-,23-11-,24-12-,25-12-,26-13-,31-30+.

What are the key properties of methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate?

methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate has a molecular weight of 594.67 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(17-acetyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),14,16(25),17,19,21(24)-decaen-23-yl)propanoate is sourced from PubChem (CID 163181366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).