[2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate

C52H76N2O13 — CID 57253138

About [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate

[2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate (PubChem CID 57253138) has the molecular formula C52H76N2O13 and a molecular weight of 937.18 g/mol. Its IUPAC name is [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate
• PubChem CID: 57253138
• Molecular Formula: C52H76N2O13
• Molecular Weight: 937.18 g/mol
• Exact Mass: 936.53
• IUPAC Name: [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate
• SMILES: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(NC(=O)COC(C)=O)C(Oc4ccccc4)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C52H76N2O13/c1-10-38-25-31(2)24-32(3)26-44(62-8)48-45(63-9)28-35(6)52(61,67-48)49(58)50(59)54-23-15-14-18-41(54)51(60)66-47(33(4)19-22-42(38)56)34(5)27-37-20-21-40(53-46(57)30-64-36(7)55)43(29-37)65-39-16-12-11-13-17-39/h11-13,16-17,25,27,32-33,35,37-38,40-41,43-45,47-48,61H,10,14-15,18-24,26,28-30H2,1-9H3,(H,53,57)
• InChIKey: IYMHRGAFVVVQHU-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 193.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.18
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate?

The IUPAC name of [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate (CID 57253138) is [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate.

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

The canonical SMILES for [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate is CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(NC(=O)COC(C)=O)C(Oc4ccccc4)C3)C(C)CCC1=O)C(C)CC2OC.

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

The InChIKey is IYMHRGAFVVVQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N2O13/c1-10-38-25-31(2)24-32(3)26-44(62-8)48-45(63-9)28-35(6)52(61,67-48)49(58)50(59)54-23-15-14-18-41(54)51(60)66-47(33(4)19-22-42(38)56)34(5)27-37-20-21-40(53-46(57)30-64-36(7)55)43(29-37)65-39-16-12-11-13-17-39/h11-13,16-17,25,27,32-33,35,37-38,40-41,43-45,47-48,61H,10,14-15,18-24,26,28-30H2,1-9H3,(H,53,57).

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

[2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate has a molecular weight of 937.18 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-phenoxycyclohexyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 57253138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).