17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C53H79NO12 — CID 57169291

About 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 57169291) has the molecular formula C53H79NO12 and a molecular weight of 922.21 g/mol. Its IUPAC name is 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 57169291
• Molecular Formula: C53H79NO12
• Molecular Weight: 922.21 g/mol
• Exact Mass: 921.56
• IUPAC Name: 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CCCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CCC2C)C(OC)CC3C)CCC1OCC(=O)c1ccccc1
• InChI: InChI=1S/C53H79NO12/c1-10-25-63-45-31-38(21-23-44(45)64-32-43(56)40-17-13-12-14-18-40)29-36(6)48-35(5)20-22-42(55)39(11-2)27-33(3)26-34(4)28-46(61-8)49-47(62-9)30-37(7)53(60,66-49)50(57)51(58)54-24-16-15-19-41(54)52(59)65-48/h12-14,17-18,27,29,34-35,37-39,41,44-49,60H,10-11,15-16,19-26,28,30-32H2,1-9H3
• InChIKey: DJUHXMVWHKXBDT-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 164.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.21
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57169291) is 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CCCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CCC2C)C(OC)CC3C)CCC1OCC(=O)c1ccccc1.

What is the InChIKey of 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is DJUHXMVWHKXBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H79NO12/c1-10-25-63-45-31-38(21-23-44(45)64-32-43(56)40-17-13-12-14-18-40)29-36(6)48-35(5)20-22-42(55)39(11-2)27-33(3)26-34(4)28-46(61-8)49-47(62-9)30-37(7)53(60,66-49)50(57)51(58)54-24-16-15-19-41(54)52(59)65-48/h12-14,17-18,27,29,34-35,37-39,41,44-49,60H,10-11,15-16,19-26,28,30-32H2,1-9H3.

What are the key properties of 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 922.21 g/mol, XLogP of 8.19, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-12-[1-(4-phenacyloxy-3-propoxycyclohexyl)prop-1-en-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 57169291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).