N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide

C47H76N2O12 — CID 77372952

About N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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 77372952) has the molecular formula C47H76N2O12 and a molecular weight of 861.13 g/mol. Its IUPAC name is N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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: 77372952
• Molecular Formula: C47H76N2O12
• Molecular Weight: 861.13 g/mol
• Exact Mass: 860.54
• IUPAC Name: N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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)CC(C)=CC(CC)C(=O)CC(O)C2C)C(OC)CC3C)CCC1NC(C)=O
• InChI: InChI=1S/C47H76N2O12/c1-11-19-59-39-25-33(16-17-35(39)48-32(8)50)23-29(5)42-31(7)37(51)26-38(52)34(12-2)21-27(3)20-28(4)22-40(57-9)43-41(58-10)24-30(6)47(56,61-43)44(53)45(54)49-18-14-13-15-36(49)46(55)60-42/h11,21,23,28,30-31,33-37,39-44,51,53,56H,1,12-20,22,24-26H2,2-10H3,(H,48,50)
• InChIKey: CGZUBCMOBJVTKG-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 190.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.13
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide (CID 77372952) is N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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)CC(C)=CC(CC)C(=O)CC(O)C2C)C(OC)CC3C)CCC1NC(C)=O.

What is the InChIKey of N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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 CGZUBCMOBJVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76N2O12/c1-11-19-59-39-25-33(16-17-35(39)48-32(8)50)23-29(5)42-31(7)37(51)26-38(52)34(12-2)21-27(3)20-28(4)22-40(57-9)43-41(58-10)24-30(6)47(56,61-43)44(53)45(54)49-18-14-13-15-36(49)46(55)60-42/h11,21,23,28,30-31,33-37,39-44,51,53,56H,1,12-20,22,24-26H2,2-10H3,(H,48,50).

What are the key properties of N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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 861.13 g/mol, XLogP of 4.96, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(17-ethyl-1,2,14-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-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 77372952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).