N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide

C47H74N2O12 — CID 57077276

About N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide

N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide (PubChem CID 57077276) has the molecular formula C47H74N2O12 and a molecular weight of 859.11 g/mol. Its IUPAC name is N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide
• PubChem CID: 57077276
• Molecular Formula: C47H74N2O12
• Molecular Weight: 859.11 g/mol
• Exact Mass: 858.52
• IUPAC Name: N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide
• SMILES: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(NC(=O)C4CC4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C47H74N2O12/c1-10-32-20-26(2)19-27(3)21-39(58-8)42-40(59-9)23-29(5)47(56,61-42)43(52)45(54)49-18-12-11-13-35(49)46(55)60-41(30(6)36(50)25-37(32)51)28(4)22-31-14-17-34(38(24-31)57-7)48-44(53)33-15-16-33/h20,22,27,29-36,38-42,50,56H,10-19,21,23-25H2,1-9H3,(H,48,53)
• InChIKey: DZPOAWUJRQMBJN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.11
LogP ≤ 5	5.01
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-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-methoxycyclohexyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide (CID 57077276) is N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide is CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(NC(=O)C4CC4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide?

The InChIKey is DZPOAWUJRQMBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N2O12/c1-10-32-20-26(2)19-27(3)21-39(58-8)42-40(59-9)23-29(5)47(56,61-42)43(52)45(54)49-18-12-11-13-35(49)46(55)60-41(30(6)36(50)25-37(32)51)28(4)22-31-14-17-34(38(24-31)57-7)48-44(53)33-15-16-33/h20,22,27,29-36,38-42,50,56H,10-19,21,23-25H2,1-9H3,(H,48,53).

What are the key properties of N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide?

N-[4-[2-(17-ethyl-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-methoxycyclohexyl]cyclopropanecarboxamide has a molecular weight of 859.11 g/mol, XLogP of 5.01, 8 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-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-methoxycyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 57077276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).