17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C52H77NO11 — CID 57054366

About 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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 57054366) has the molecular formula C52H77NO11 and a molecular weight of 892.18 g/mol. Its IUPAC name is 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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: 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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: 57054366
• Molecular Formula: C52H77NO11
• Molecular Weight: 892.18 g/mol
• Exact Mass: 891.55
• IUPAC Name: 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC=Cc4ccccc4)C(OC)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C52H77NO11/c1-10-40-28-33(2)27-34(3)29-45(60-8)48-46(61-9)31-37(6)52(58,64-48)49(55)50(56)53-25-15-14-20-41(53)51(57)63-47(35(4)21-23-42(40)54)36(5)30-39-22-24-43(44(32-39)59-7)62-26-16-19-38-17-12-11-13-18-38/h11-13,16-19,28,30,34-35,37,39-41,43-48,58H,10,14-15,20-27,29,31-32H2,1-9H3
• InChIKey: BODPKWAIWUJBFL-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 147.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.18
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
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 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57054366) is 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC=Cc4ccccc4)C(OC)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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 BODPKWAIWUJBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77NO11/c1-10-40-28-33(2)27-34(3)29-45(60-8)48-46(61-9)31-37(6)52(58,64-48)49(55)50(56)53-25-15-14-20-41(53)51(57)63-47(35(4)21-23-42(40)54)36(5)30-39-22-24-43(44(32-39)59-7)62-26-16-19-38-17-12-11-13-18-38/h11-13,16-19,28,30,34-35,37,39-41,43-48,58H,10,14-15,20-27,29,31-32H2,1-9H3.

What are the key properties of 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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 892.18 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1-hydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(3-phenylprop-2-enoxy)cyclohexyl]prop-1-en-2-yl]-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 57054366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).