bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)

C206H316F4N4O46 — CID 159994835

About bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)

bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) (PubChem CID 159994835) has the molecular formula C206H316F4N4O46 and a molecular weight of 3660.77 g/mol. Its IUPAC name is bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone).

Molecular Properties

• Compound Name: bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)
• PubChem CID: 159994835
• Molecular Formula: C206H316F4N4O46
• Molecular Weight: 3660.77 g/mol
• Exact Mass: 3658.24
• IUPAC Name: bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)
• SMILES: COC1CC(CC(C)C2CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(C)(C)CC3CCC(C)C(F)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O.COC1CC(CC(C)C2CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(C)(C)CC3CCC(C)C(F)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O.COC1CC2CCC(C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=CC=C1C.COC1CC2CCC(C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=CC=C1C
• InChI: InChI=1S/2C52H80FNO11.2C51H78FNO12/c2*1-31-17-13-12-14-18-36(6)51(8,9)30-39-22-20-37(7)52(53,65-39)48(59)49(60)54-24-16-15-19-40(54)50(61)64-43(33(3)27-38-21-23-41(55)44(28-38)62-10)29-42(56)32(2)26-35(5)46(58)47(63-11)45(57)34(4)25-31;2*1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(52,65-38)48(58)49(59)53-23-15-14-18-39(53)50(60)64-43(33(4)26-37-20-22-40(54)44(27-37)62-9)29-41(55)32(3)25-35(6)46(57)47(63-10)45(56)34(5)24-30/h2*12-14,17-18,26,31-34,37-41,43-44,46-47,55,58H,15-16,19-25,27-30H2,1-11H3;2*11-13,16-17,25,30,32-34,36-40,42-44,46-47,54,57H,14-15,18-24,26-29H2,1-10H3/b2*14-12+,17-13-,35-26+,36-18+;2*13-11?,16-12+,31-17?,35-25-
• InChIKey: OHKGFQZHRQPFHU-PQAXEIDNSA-N
• XLogP: 30.65
• TPSA: 682.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 22
• Heavy Atoms: 260
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3660.77
LogP ≤ 5	30.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)?

The IUPAC name of bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) (CID 159994835) is bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone).

What is the SMILES notation for bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)?

The canonical SMILES for bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) is COC1CC(CC(C)C2CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(C)(C)CC3CCC(C)C(F)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O.COC1CC(CC(C)C2CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(C)(C)CC3CCC(C)C(F)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O.COC1CC2CCC(C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=CC=C1C.COC1CC2CCC(C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=CC=C1C.

What is the InChIKey of bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)?

The InChIKey is OHKGFQZHRQPFHU-PQAXEIDNSA-N. The full InChI is InChI=1S/2C52H80FNO11.2C51H78FNO12/c2*1-31-17-13-12-14-18-36(6)51(8,9)30-39-22-20-37(7)52(53,65-39)48(59)49(60)54-24-16-15-19-40(54)50(61)64-43(33(3)27-38-21-23-41(55)44(28-38)62-10)29-42(56)32(2)26-35(5)46(58)47(63-11)45(57)34(4)25-31;2*1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(52,65-38)48(58)49(59)53-23-15-14-18-39(53)50(60)64-43(33(4)26-37-20-22-40(54)44(27-37)62-9)29-41(55)32(3)25-35(6)46(57)47(63-10)45(56)34(5)24-30/h2*12-14,17-18,26,31-34,37-41,43-44,46-47,55,58H,15-16,19-25,27-30H2,1-11H3;2*11-13,16-17,25,30,32-34,36-40,42-44,46-47,54,57H,14-15,18-24,26-29H2,1-10H3/b2*14-12+,17-13-,35-26+,36-18+;2*13-11?,16-12+,31-17?,35-25-.

What are the key properties of bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)?

bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) has a molecular weight of 3660.77 g/mol, XLogP of 30.65, 22 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) is sourced from PubChem (CID 159994835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).