17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C54H81N3O10 — CID 57000973

About 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 57000973) has the molecular formula C54H81N3O10 and a molecular weight of 932.25 g/mol. Its IUPAC name is 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 57000973
• Molecular Formula: C54H81N3O10
• Molecular Weight: 932.25 g/mol
• Exact Mass: 931.59
• IUPAC Name: 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CCCn1ccc2cc(NC3CCC(C=C(C)C4OC(=O)C5CCCCN5C(=O)C(=O)C5(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CCC4C)C(OC)CC5C)CC3OC)ccc21
• InChI: InChI=1S/C54H81N3O10/c1-11-23-56-25-22-40-32-41(18-20-43(40)56)55-42-19-17-38(31-46(42)63-8)29-36(6)49-35(5)16-21-45(58)39(12-2)27-33(3)26-34(4)28-47(64-9)50-48(65-10)30-37(7)54(62,67-50)51(59)52(60)57-24-14-13-15-44(57)53(61)66-49/h18,20,22,25,27,29,32,34-35,37-39,42,44,46-50,55,62H,11-17,19,21,23-24,26,28,30-31H2,1-10H3
• InChIKey: CGGVHAYSZYHIKV-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 154.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.25
LogP ≤ 5	8.99
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 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57000973) is 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CCCn1ccc2cc(NC3CCC(C=C(C)C4OC(=O)C5CCCCN5C(=O)C(=O)C5(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CCC4C)C(OC)CC5C)CC3OC)ccc21.

What is the InChIKey of 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is CGGVHAYSZYHIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81N3O10/c1-11-23-56-25-22-40-32-41(18-20-43(40)56)55-42-19-17-38(31-46(42)63-8)29-36(6)49-35(5)16-21-45(58)39(12-2)27-33(3)26-34(4)28-47(64-9)50-48(65-10)30-37(7)54(62,67-50)51(59)52(60)57-24-14-13-15-44(57)53(61)66-49/h18,20,22,25,27,29,32,34-35,37-39,42,44,46-50,55,62H,11-17,19,21,23-24,26,28,30-31H2,1-10H3.

What are the key properties of 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 932.25 g/mol, XLogP of 8.99, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-[(1-propylindol-5-yl)amino]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 57000973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).