12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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

C51H73F2NO12 — CID 57313591

About 12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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 57313591) has the molecular formula C51H73F2NO12 and a molecular weight of 930.14 g/mol. Its IUPAC name is 12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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: 57313591
• Molecular Formula: C51H73F2NO12
• Molecular Weight: 930.14 g/mol
• Exact Mass: 929.51
• IUPAC Name: 12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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=Cc4cc(F)cc(F)c4)C(O)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C51H73F2NO12/c1-9-36-20-29(2)19-30(3)21-44(62-7)47-45(63-8)23-32(5)51(61,66-47)48(58)49(59)54-17-11-10-14-39(54)50(60)65-46(33(6)40(55)28-41(36)56)31(4)22-35-15-16-43(42(57)26-35)64-18-12-13-34-24-37(52)27-38(53)25-34/h12-13,20,22,24-25,27,30,32-33,35-36,39-40,42-47,55,57,61H,9-11,14-19,21,23,26,28H2,1-8H3
• InChIKey: YPDGKVHYLLXRIP-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.14
LogP ≤ 5	6.83
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 12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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 57313591) is 12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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=Cc4cc(F)cc(F)c4)C(O)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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 YPDGKVHYLLXRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H73F2NO12/c1-9-36-20-29(2)19-30(3)21-44(62-7)47-45(63-8)23-32(5)51(61,66-47)48(58)49(59)54-17-11-10-14-39(54)50(60)65-46(33(6)40(55)28-41(36)56)31(4)22-35-15-16-43(42(57)26-35)64-18-12-13-34-24-37(52)27-38(53)25-34/h12-13,20,22,24-25,27,30,32-33,35-36,39-40,42-47,55,57,61H,9-11,14-19,21,23,26,28H2,1-8H3.

What are the key properties of 12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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 930.14 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-[3-(3,5-difluorophenyl)prop-2-enoxy]-3-hydroxycyclohexyl]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 57313591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).