(18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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

C47H72FNO12 — CID 67881838

About (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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

(18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 67881838) has the molecular formula C47H72FNO12 and a molecular weight of 862.09 g/mol. Its IUPAC name is (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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: (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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: 67881838
• Molecular Formula: C47H72FNO12
• Molecular Weight: 862.09 g/mol
• Exact Mass: 861.50
• IUPAC Name: (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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: CC#CCOC1CCC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C(F)/C(C)=C/C(CC)C(=O)CC(O)C2C)C(OC)CC3C)CC1OC
• InChI: InChI=1S/C47H72FNO12/c1-11-13-20-59-37-18-17-32(25-38(37)56-8)21-29(5)42-31(7)35(50)26-36(51)33(12-2)22-27(3)41(48)28(4)23-39(57-9)43-40(58-10)24-30(6)47(55,61-43)44(52)45(53)49-19-15-14-16-34(49)46(54)60-42/h21-22,28,30-35,37-43,50,55H,12,14-20,23-26H2,1-10H3/b27-22+,29-21?
• InChIKey: VTNFQVRUCBPLAI-GPVRGRAUSA-N
• XLogP: 5.47
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.09
LogP ≤ 5	5.47
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 67881838) is (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 CC#CCOC1CCC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C(F)/C(C)=C/C(CC)C(=O)CC(O)C2C)C(OC)CC3C)CC1OC.

What is the InChIKey of (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 VTNFQVRUCBPLAI-GPVRGRAUSA-N. The full InChI is InChI=1S/C47H72FNO12/c1-11-13-20-59-37-18-17-32(25-38(37)56-8)21-29(5)42-31(7)35(50)26-36(51)33(12-2)22-27(3)41(48)28(4)23-39(57-9)43-40(58-10)24-30(6)47(55,61-43)44(52)45(53)49-19-15-14-16-34(49)46(54)60-42/h21-22,28,30-35,37-43,50,55H,12,14-20,23-26H2,1-10H3/b27-22+,29-21?.

What are the key properties of (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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?

(18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 862.09 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-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 67881838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).