17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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

C49H72FNO12 — CID 57024174

About 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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

17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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 57024174) has the molecular formula C49H72FNO12 and a molecular weight of 886.11 g/mol. Its IUPAC name is 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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: 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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: 57024174
• Molecular Formula: C49H72FNO12
• Molecular Weight: 886.11 g/mol
• Exact Mass: 885.50
• IUPAC Name: 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4cccc(F)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C49H72FNO12/c1-10-34-21-28(2)20-29(3)22-42(59-8)45-43(60-9)24-31(5)49(57,63-45)46(54)47(55)51-19-12-11-16-37(51)48(56)62-44(32(6)38(52)27-39(34)53)30(4)23-33-17-18-40(41(25-33)58-7)61-36-15-13-14-35(50)26-36/h13-15,21,23,26,29,31-34,37-38,40-45,52,57H,10-12,16-20,22,24-25,27H2,1-9H3
• InChIKey: NYQYCSGIHGAJBZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.11
LogP ≤ 5	6.70
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-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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 57024174) is 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4cccc(F)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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 NYQYCSGIHGAJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72FNO12/c1-10-34-21-28(2)20-29(3)22-42(59-8)45-43(60-9)24-31(5)49(57,63-45)46(54)47(55)51-19-12-11-16-37(51)48(56)62-44(32(6)38(52)27-39(34)53)30(4)23-33-17-18-40(41(25-33)58-7)61-36-15-13-14-35(50)26-36/h13-15,21,23,26,29,31-34,37-38,40-45,52,57H,10-12,16-20,22,24-25,27H2,1-9H3.

What are the key properties of 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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?

17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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 886.11 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-12-[1-[4-(3-fluorophenoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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 57024174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).