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

C46H72FNO11 — CID 67881884

About (18E)-12-[1-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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 67881884) has the molecular formula C46H72FNO11 and a molecular weight of 834.08 g/mol. Its IUPAC name is (18E)-12-[1-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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: 67881884
• Molecular Formula: C46H72FNO11
• Molecular Weight: 834.08 g/mol
• Exact Mass: 833.51
• IUPAC Name: (18E)-12-[1-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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: C/C=C/COC1CC(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)CCC2C)C(OC)CC3C)CCC1O
• InChI: InChI=1S/C46H72FNO11/c1-10-12-21-57-37-26-32(17-19-36(37)50)22-30(6)41-27(3)16-18-35(49)33(11-2)23-28(4)40(47)29(5)24-38(55-8)42-39(56-9)25-31(7)46(54,59-42)43(51)44(52)48-20-14-13-15-34(48)45(53)58-41/h10,12,22-23,27,29,31-34,36-42,50,54H,11,13-21,24-26H2,1-9H3/b12-10+,28-23+,30-22?
• InChIKey: YZGZXFFWPRRQRF-ODYDHRBBSA-N
• XLogP: 6.40
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.08
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (18E)-12-[1-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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 67881884) is (18E)-12-[1-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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 C/C=C/COC1CC(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)CCC2C)C(OC)CC3C)CCC1O.

What is the InChIKey of (18E)-12-[1-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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 YZGZXFFWPRRQRF-ODYDHRBBSA-N. The full InChI is InChI=1S/C46H72FNO11/c1-10-12-21-57-37-26-32(17-19-36(37)50)22-30(6)41-27(3)16-18-35(49)33(11-2)23-28(4)40(47)29(5)24-38(55-8)42-39(56-9)25-31(7)46(54,59-42)43(51)44(52)48-20-14-13-15-34(48)45(53)58-41/h10,12,22-23,27,29,31-34,36-42,50,54H,11,13-21,24-26H2,1-9H3/b12-10+,28-23+,30-22?.

What are the key properties of (18E)-12-[1-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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 834.08 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-[3-[(E)-but-2-enoxy]-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-20-fluoro-1-hydroxy-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 67881884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).