12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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

C53H78ClNO13 — CID 57299358

About 12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 57299358) has the molecular formula C53H78ClNO13 and a molecular weight of 972.65 g/mol. Its IUPAC name is 12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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: 57299358
• Molecular Formula: C53H78ClNO13
• Molecular Weight: 972.65 g/mol
• Exact Mass: 971.52
• IUPAC Name: 12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(=O)c4cc(C)c(Cl)c(C)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C53H78ClNO13/c1-12-37-20-29(2)19-30(3)21-45(64-10)49-46(65-11)25-34(7)53(62,68-49)50(59)51(60)55-18-14-13-15-39(55)52(61)67-48(35(8)40(56)27-41(37)57)33(6)22-36-16-17-43(44(26-36)63-9)66-28-42(58)38-23-31(4)47(54)32(5)24-38/h20,22-24,30,34-37,39-40,43-46,48-49,56,62H,12-19,21,25-28H2,1-11H3
• InChIKey: HCCOUXGHLBVYLP-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 184.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.65
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 57299358) is 12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(=O)c4cc(C)c(Cl)c(C)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 HCCOUXGHLBVYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78ClNO13/c1-12-37-20-29(2)19-30(3)21-45(64-10)49-46(65-11)25-34(7)53(62,68-49)50(59)51(60)55-18-14-13-15-39(55)52(61)67-48(35(8)40(56)27-41(37)57)33(6)22-36-16-17-43(44(26-36)63-9)66-28-42(58)38-23-31(4)47(54)32(5)24-38/h20,22-24,30,34-37,39-40,43-46,48-49,56,62H,12-19,21,25-28H2,1-11H3.

What are the key properties of 12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 972.65 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-[2-(4-chloro-3,5-dimethylphenyl)-2-oxoethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 57299358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).