(18E)-12-[1-(4-amino-3-prop-2-enoxycyclohexyl)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

C45H71FN2O10 — CID 67881920

About (18E)-12-[1-(4-amino-3-prop-2-enoxycyclohexyl)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-(4-amino-3-prop-2-enoxycyclohexyl)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 67881920) has the molecular formula C45H71FN2O10 and a molecular weight of 819.06 g/mol. Its IUPAC name is (18E)-12-[1-(4-amino-3-prop-2-enoxycyclohexyl)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-(4-amino-3-prop-2-enoxycyclohexyl)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: 67881920
• Molecular Formula: C45H71FN2O10
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.51
• IUPAC Name: (18E)-12-[1-(4-amino-3-prop-2-enoxycyclohexyl)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=CCOC1CC(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)CCC1N
• InChI: InChI=1S/C45H71FN2O10/c1-10-20-56-36-25-31(16-17-33(36)47)21-29(6)40-26(3)15-18-35(49)32(11-2)22-27(4)39(46)28(5)23-37(54-8)41-38(55-9)24-30(7)45(53,58-41)42(50)43(51)48-19-13-12-14-34(48)44(52)57-40/h10,21-22,26,28,30-34,36-41,53H,1,11-20,23-25,47H2,2-9H3/b27-22+,29-21?
• InChIKey: SHSLNAJELYLFKI-GPVRGRAUSA-N
• XLogP: 5.97
• TPSA: 163.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	5.97
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-(4-amino-3-prop-2-enoxycyclohexyl)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-(4-amino-3-prop-2-enoxycyclohexyl)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 67881920) is (18E)-12-[1-(4-amino-3-prop-2-enoxycyclohexyl)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-(4-amino-3-prop-2-enoxycyclohexyl)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-(4-amino-3-prop-2-enoxycyclohexyl)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=CCOC1CC(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)CCC1N.

What is the InChIKey of (18E)-12-[1-(4-amino-3-prop-2-enoxycyclohexyl)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 SHSLNAJELYLFKI-GPVRGRAUSA-N. The full InChI is InChI=1S/C45H71FN2O10/c1-10-20-56-36-25-31(16-17-33(36)47)21-29(6)40-26(3)15-18-35(49)32(11-2)22-27(4)39(46)28(5)23-37(54-8)41-38(55-9)24-30(7)45(53,58-41)42(50)43(51)48-19-13-12-14-34(48)44(52)57-40/h10,21-22,26,28,30-34,36-41,53H,1,11-20,23-25,47H2,2-9H3/b27-22+,29-21?.

What are the key properties of (18E)-12-[1-(4-amino-3-prop-2-enoxycyclohexyl)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-(4-amino-3-prop-2-enoxycyclohexyl)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 819.06 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-(4-amino-3-prop-2-enoxycyclohexyl)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 67881920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).