17-ethyl-12-[1-[4-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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

C52H76FNO14 — CID 57236155

About 17-ethyl-12-[1-[4-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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 57236155) has the molecular formula C52H76FNO14 and a molecular weight of 958.17 g/mol. Its IUPAC name is 17-ethyl-12-[1-[4-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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: 57236155
• Molecular Formula: C52H76FNO14
• Molecular Weight: 958.17 g/mol
• Exact Mass: 957.52
• IUPAC Name: 17-ethyl-12-[1-[4-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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(OCC(=O)c4cc(F)cc(OC)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C52H76FNO14/c1-11-35-19-29(2)18-30(3)20-45(64-9)48-46(65-10)22-32(5)52(61,68-48)49(58)50(59)54-17-13-12-14-39(54)51(60)67-47(33(6)40(55)27-41(35)56)31(4)21-34-15-16-43(44(23-34)63-8)66-28-42(57)36-24-37(53)26-38(25-36)62-7/h19,21,24-26,30,32-35,39-40,43-48,55,61H,11-18,20,22-23,27-28H2,1-10H3
• InChIKey: KQODKZFOHLDPFE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.17
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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 57236155) is 17-ethyl-12-[1-[4-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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(OCC(=O)c4cc(F)cc(OC)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-12-[1-[4-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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 KQODKZFOHLDPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76FNO14/c1-11-35-19-29(2)18-30(3)20-45(64-9)48-46(65-10)22-32(5)52(61,68-48)49(58)50(59)54-17-13-12-14-39(54)51(60)67-47(33(6)40(55)27-41(35)56)31(4)21-34-15-16-43(44(23-34)63-8)66-28-42(57)36-24-37(53)26-38(25-36)62-7/h19,21,24-26,30,32-35,39-40,43-48,55,61H,11-18,20,22-23,27-28H2,1-10H3.

What are the key properties of 17-ethyl-12-[1-[4-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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 958.17 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-12-[1-[4-[2-(3-fluoro-5-methoxyphenyl)-2-oxoethoxy]-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 57236155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).