17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C50H74FNO12 — CID 57153235

About 17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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 57153235) has the molecular formula C50H74FNO12 and a molecular weight of 900.13 g/mol. Its IUPAC name is 17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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: 57153235
• Molecular Formula: C50H74FNO12
• Molecular Weight: 900.13 g/mol
• Exact Mass: 899.52
• IUPAC Name: 17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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(Oc4ccccc4C)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C50H74FNO12/c1-11-35-23-29(3)44(51)30(4)24-42(60-9)46-43(61-10)25-32(6)50(58,64-46)47(55)48(56)52-21-15-14-17-36(52)49(57)63-45(33(7)37(53)27-38(35)54)31(5)22-34-19-20-40(41(26-34)59-8)62-39-18-13-12-16-28(39)2/h12-13,16,18,22-23,30,32-37,40-46,53,58H,11,14-15,17,19-21,24-27H2,1-10H3
• InChIKey: FEHQCEURYYNURW-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.13
LogP ≤ 5	6.82
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-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57153235) is 17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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(Oc4ccccc4C)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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 FEHQCEURYYNURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74FNO12/c1-11-35-23-29(3)44(51)30(4)24-42(60-9)46-43(61-10)25-32(6)50(58,64-46)47(55)48(56)52-21-15-14-17-36(52)49(57)63-45(33(7)37(53)27-38(35)54)31(5)22-34-19-20-40(41(26-34)59-8)62-39-18-13-12-16-28(39)2/h12-13,16,18,22-23,30,32-37,40-46,53,58H,11,14-15,17,19-21,24-27H2,1-10H3.

What are the key properties of 17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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 900.13 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-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 57153235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).