N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide

C55H81N3O12 — CID 57106992

About N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide

N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide (PubChem CID 57106992) has the molecular formula C55H81N3O12 and a molecular weight of 976.26 g/mol. Its IUPAC name is N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide
• PubChem CID: 57106992
• Molecular Formula: C55H81N3O12
• Molecular Weight: 976.26 g/mol
• Exact Mass: 975.58
• IUPAC Name: N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide
• SMILES: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(=O)N(CC)c4c[nH]c5ccccc45)C(OC)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C55H81N3O12/c1-11-39-26-33(3)25-34(4)27-47(66-9)51-48(67-10)29-37(7)55(64,70-51)52(61)53(62)58-24-16-15-19-42(58)54(63)69-50(35(5)20-22-44(39)59)36(6)28-38-21-23-45(46(30-38)65-8)68-32-49(60)57(12-2)43-31-56-41-18-14-13-17-40(41)43/h13-14,17-18,26,28,31,34-35,37-39,42,45-48,50-51,56,64H,11-12,15-16,19-25,27,29-30,32H2,1-10H3
• InChIKey: VBBZMDKEEYMCAM-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 183.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.26
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
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-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide?

The IUPAC name of N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide (CID 57106992) is N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide is CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(=O)N(CC)c4c[nH]c5ccccc45)C(OC)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide?

The InChIKey is VBBZMDKEEYMCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H81N3O12/c1-11-39-26-33(3)25-34(4)27-47(66-9)51-48(67-10)29-37(7)55(64,70-51)52(61)53(62)58-24-16-15-19-42(58)54(63)69-50(35(5)20-22-44(39)59)36(6)28-38-21-23-45(46(30-38)65-8)68-32-49(60)57(12-2)43-31-56-41-18-14-13-17-40(41)43/h13-14,17-18,26,28,31,34-35,37-39,42,45-48,50-51,56,64H,11-12,15-16,19-25,27,29-30,32H2,1-10H3.

What are the key properties of N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide?

N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide has a molecular weight of 976.26 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-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-methoxycyclohexyl]oxy-N-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 57106992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).