12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C47H77FN2O10 — CID 57321165

About 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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 57321165) has the molecular formula C47H77FN2O10 and a molecular weight of 849.13 g/mol. Its IUPAC name is 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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: 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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: 57321165
• Molecular Formula: C47H77FN2O10
• Molecular Weight: 849.13 g/mol
• Exact Mass: 848.56
• IUPAC Name: 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CCCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C(F)C(C)=CC(CC)C(=O)CCC2C)C(OC)CC3C)CCC1N(C)C
• InChI: InChI=1S/C47H77FN2O10/c1-12-22-58-38-27-33(18-19-35(38)49(8)9)23-31(6)42-28(3)17-20-37(51)34(13-2)24-29(4)41(48)30(5)25-39(56-10)43-40(57-11)26-32(7)47(55,60-43)44(52)45(53)50-21-15-14-16-36(50)46(54)59-42/h23-24,28,30,32-36,38-43,55H,12-22,25-27H2,1-11H3
• InChIKey: UZRACIFPXKEUHC-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.13
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57321165) is 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CCCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C(F)C(C)=CC(CC)C(=O)CCC2C)C(OC)CC3C)CCC1N(C)C.

What is the InChIKey of 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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 UZRACIFPXKEUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77FN2O10/c1-12-22-58-38-27-33(18-19-35(38)49(8)9)23-31(6)42-28(3)17-20-37(51)34(13-2)24-29(4)41(48)30(5)25-39(56-10)43-40(57-11)26-32(7)47(55,60-43)44(52)45(53)50-21-15-14-16-36(50)46(54)59-42/h23-24,28,30,32-36,38-43,55H,12-22,25-27H2,1-11H3.

What are the key properties of 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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 849.13 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-(dimethylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-23,25-dimethoxy-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 57321165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).