12-[1-(4-azido-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

C43H67FN4O11 — CID 86746578

About 12-[1-(4-azido-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

12-[1-(4-azido-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 86746578) has the molecular formula C43H67FN4O11 and a molecular weight of 835.02 g/mol. Its IUPAC name is 12-[1-(4-azido-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: 12-[1-(4-azido-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: 86746578
• Molecular Formula: C43H67FN4O11
• Molecular Weight: 835.02 g/mol
• Exact Mass: 834.48
• IUPAC Name: 12-[1-(4-azido-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: CCC1C=C(C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N=[N+]=[N-])C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C43H67FN4O11/c1-10-29-18-23(2)37(44)24(3)19-35(56-8)39-36(57-9)20-26(5)43(54,59-39)40(51)41(52)48-16-12-11-13-31(48)42(53)58-38(27(6)32(49)22-33(29)50)25(4)17-28-14-15-30(46-47-45)34(21-28)55-7/h17-18,24,26-32,34-39,49,54H,10-16,19-22H2,1-9H3
• InChIKey: WYPXHQXOSDMJOI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 206.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.02
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[1-(4-azido-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 12-[1-(4-azido-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 86746578) is 12-[1-(4-azido-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 12-[1-(4-azido-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 12-[1-(4-azido-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 CCC1C=C(C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N=[N+]=[N-])C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 12-[1-(4-azido-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 WYPXHQXOSDMJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67FN4O11/c1-10-29-18-23(2)37(44)24(3)19-35(56-8)39-36(57-9)20-26(5)43(54,59-39)40(51)41(52)48-16-12-11-13-31(48)42(53)58-38(27(6)32(49)22-33(29)50)25(4)17-28-14-15-30(46-47-45)34(21-28)55-7/h17-18,24,26-32,34-39,49,54H,10-16,19-22H2,1-9H3.

What are the key properties of 12-[1-(4-azido-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?

12-[1-(4-azido-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 835.02 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-(4-azido-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 86746578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).