acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate

C36H36N4O6 — CID 154658465

About acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate

acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate (PubChem CID 154658465) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate.

Molecular Properties

• Compound Name: acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate
• PubChem CID: 154658465
• Molecular Formula: C36H36N4O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.26
• IUPAC Name: acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate
• SMILES: C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)OC(=O)C4)C(CCC(=O)OC(C)=O)C3C
• InChI: InChI=1S/C36H36N4O6/c1-8-21-16(3)25-13-27-18(5)23(10-11-31(42)45-20(7)41)34(39-27)24-12-32(43)46-36(44)33-19(6)28(40-35(24)33)15-30-22(9-2)17(4)26(38-30)14-29(21)37-25/h8,13-15,18,23,37-38H,1,9-12H2,2-7H3/b25-13-,26-14-,27-13-,28-15-,29-14-,30-15-,34-24-
• InChIKey: DIEQGVLDLYOJIY-KDJYKNRVSA-N
• XLogP: 6.45
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate?

The IUPAC name of acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate (CID 154658465) is acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate.

What is the SMILES notation for acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate?

The canonical SMILES for acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate is C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)OC(=O)C4)C(CCC(=O)OC(C)=O)C3C.

What is the InChIKey of acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate?

The InChIKey is DIEQGVLDLYOJIY-KDJYKNRVSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-8-21-16(3)25-13-27-18(5)23(10-11-31(42)45-20(7)41)34(39-27)24-12-32(43)46-36(44)33-19(6)28(40-35(24)33)15-30-22(9-2)17(4)26(38-30)14-29(21)37-25/h8,13-15,18,23,37-38H,1,9-12H2,2-7H3/b25-13-,26-14-,27-13-,28-15-,29-14-,30-15-,34-24-.

What are the key properties of acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate?

acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate has a molecular weight of 620.71 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate is sourced from PubChem (CID 154658465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).