12-[1-[4-(dimethylamino)-3-methoxycyclohexyl]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

C45H73FN2O10 — CID 57126708

About 12-[1-[4-(dimethylamino)-3-methoxycyclohexyl]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-methoxycyclohexyl]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 57126708) has the molecular formula C45H73FN2O10 and a molecular weight of 821.08 g/mol. Its IUPAC name is 12-[1-[4-(dimethylamino)-3-methoxycyclohexyl]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-methoxycyclohexyl]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: 57126708
• Molecular Formula: C45H73FN2O10
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.52
• IUPAC Name: 12-[1-[4-(dimethylamino)-3-methoxycyclohexyl]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: CCC1C=C(C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N(C)C)C(OC)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C45H73FN2O10/c1-12-32-22-27(3)39(46)28(4)23-37(55-10)41-38(56-11)24-30(6)45(53,58-41)42(50)43(51)48-20-14-13-15-34(48)44(52)57-40(26(2)16-19-35(32)49)29(5)21-31-17-18-33(47(7)8)36(25-31)54-9/h21-22,26,28,30-34,36-41,53H,12-20,23-25H2,1-11H3
• InChIKey: SQRNICUVARQJRN-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	6.02
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-methoxycyclohexyl]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-methoxycyclohexyl]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 57126708) is 12-[1-[4-(dimethylamino)-3-methoxycyclohexyl]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-methoxycyclohexyl]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-methoxycyclohexyl]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 CCC1C=C(C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N(C)C)C(OC)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of 12-[1-[4-(dimethylamino)-3-methoxycyclohexyl]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 SQRNICUVARQJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H73FN2O10/c1-12-32-22-27(3)39(46)28(4)23-37(55-10)41-38(56-11)24-30(6)45(53,58-41)42(50)43(51)48-20-14-13-15-34(48)44(52)57-40(26(2)16-19-35(32)49)29(5)21-31-17-18-33(47(7)8)36(25-31)54-9/h21-22,26,28,30-34,36-41,53H,12-20,23-25H2,1-11H3.

What are the key properties of 12-[1-[4-(dimethylamino)-3-methoxycyclohexyl]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-methoxycyclohexyl]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 821.08 g/mol, XLogP of 6.02, 7 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-methoxycyclohexyl]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 57126708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).