(18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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

C51H76N2O11 — CID 67912203

About (18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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 67912203) has the molecular formula C51H76N2O11 and a molecular weight of 893.17 g/mol. Its IUPAC name is (18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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: 67912203
• Molecular Formula: C51H76N2O11
• Molecular Weight: 893.17 g/mol
• Exact Mass: 892.54
• IUPAC Name: (18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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: CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N)C(OCC=Cc4ccc(O)cc4)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C51H76N2O11/c1-9-38-26-31(2)25-32(3)27-44(60-7)47-45(61-8)29-35(6)51(59,64-47)48(56)49(57)53-23-11-10-14-41(53)50(58)63-46(33(4)15-22-42(38)55)34(5)28-37-18-21-40(52)43(30-37)62-24-12-13-36-16-19-39(54)20-17-36/h12-13,16-17,19-20,26,28,32-33,35,37-38,40-41,43-47,54,59H,9-11,14-15,18,21-25,27,29-30,52H2,1-8H3/b13-12?,31-26+,34-28?
• InChIKey: ZOAKZSWSYJYYIP-OHAIKXKHSA-N
• XLogP: 7.26
• TPSA: 184.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.17
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
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 (18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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 67912203) is (18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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 CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N)C(OCC=Cc4ccc(O)cc4)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of (18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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 ZOAKZSWSYJYYIP-OHAIKXKHSA-N. The full InChI is InChI=1S/C51H76N2O11/c1-9-38-26-31(2)25-32(3)27-44(60-7)47-45(61-8)29-35(6)51(59,64-47)48(56)49(57)53-23-11-10-14-41(53)50(58)63-46(33(4)15-22-42(38)55)34(5)28-37-18-21-40(52)43(30-37)62-24-12-13-36-16-19-39(54)20-17-36/h12-13,16-17,19-20,26,28,32-33,35,37-38,40-41,43-47,54,59H,9-11,14-15,18,21-25,27,29-30,52H2,1-8H3/b13-12?,31-26+,34-28?.

What are the key properties of (18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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 893.17 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-[4-amino-3-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexyl]prop-1-en-2-yl]-17-ethyl-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 67912203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).