N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide

C47H73FN2O12 — CID 57143407

About N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide

N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide (PubChem CID 57143407) has the molecular formula C47H73FN2O12 and a molecular weight of 877.10 g/mol. Its IUPAC name is N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide
• PubChem CID: 57143407
• Molecular Formula: C47H73FN2O12
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.51
• IUPAC Name: N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide
• SMILES: C=CCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C(F)C(C)=CC(CC)C(=O)CC(O)C2C)C(OC)CC3C)CCC1NC(C)=O
• InChI: InChI=1S/C47H73FN2O12/c1-11-19-60-38-24-32(16-17-34(38)49-31(8)51)20-28(5)42-30(7)36(52)25-37(53)33(12-2)21-26(3)41(48)27(4)22-39(58-9)43-40(59-10)23-29(6)47(57,62-43)44(54)45(55)50-18-14-13-15-35(50)46(56)61-42/h11,20-21,27,29-30,32-36,38-43,52,57H,1,12-19,22-25H2,2-10H3,(H,49,51)
• InChIKey: XRJWADRZCBFAFU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
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 N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide?

The IUPAC name of N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide (CID 57143407) is N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide.

What is the SMILES notation for N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide?

The canonical SMILES for N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide is C=CCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C(F)C(C)=CC(CC)C(=O)CC(O)C2C)C(OC)CC3C)CCC1NC(C)=O.

What is the InChIKey of N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide?

The InChIKey is XRJWADRZCBFAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73FN2O12/c1-11-19-60-38-24-32(16-17-34(38)49-31(8)51)20-28(5)42-30(7)36(52)25-37(53)33(12-2)21-26(3)41(48)27(4)22-39(58-9)43-40(59-10)23-29(6)47(57,62-43)44(54)45(55)50-18-14-13-15-35(50)46(56)61-42/h11,20-21,27,29-30,32-36,38-43,52,57H,1,12-19,22-25H2,2-10H3,(H,49,51).

What are the key properties of N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide?

N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide has a molecular weight of 877.10 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-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-prop-2-enoxycyclohexyl]acetamide is sourced from PubChem (CID 57143407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).