(18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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

C51H75ClFNO13 — CID 87236654

About (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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

(18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 87236654) has the molecular formula C51H75ClFNO13 and a molecular weight of 964.61 g/mol. Its IUPAC name is (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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: (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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: 87236654
• Molecular Formula: C51H75ClFNO13
• Molecular Weight: 964.61 g/mol
• Exact Mass: 963.49
• IUPAC Name: (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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: CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(O)c4cc(F)cc(Cl)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C51H75ClFNO13/c1-10-34-18-28(2)17-29(3)19-44(63-8)47-45(64-9)21-31(5)51(61,67-47)48(58)49(59)54-16-12-11-13-38(54)50(60)66-46(32(6)39(55)26-40(34)56)30(4)20-33-14-15-42(43(22-33)62-7)65-27-41(57)35-23-36(52)25-37(53)24-35/h18,20,23-25,29,31-34,38-39,41-47,55,57,61H,10-17,19,21-22,26-27H2,1-9H3/b28-18+,30-20?
• InChIKey: BHHGNNNGDPUWNU-WKJFUSIUSA-N
• XLogP: 7.02
• TPSA: 187.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.61
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
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 (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 87236654) is (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(O)c4cc(F)cc(Cl)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 BHHGNNNGDPUWNU-WKJFUSIUSA-N. The full InChI is InChI=1S/C51H75ClFNO13/c1-10-34-18-28(2)17-29(3)19-44(63-8)47-45(64-9)21-31(5)51(61,67-47)48(58)49(59)54-16-12-11-13-38(54)50(60)66-46(32(6)39(55)26-40(34)56)30(4)20-33-14-15-42(43(22-33)62-7)65-27-41(57)35-23-36(52)25-37(53)24-35/h18,20,23-25,29,31-34,38-39,41-47,55,57,61H,10-17,19,21-22,26-27H2,1-9H3/b28-18+,30-20?.

What are the key properties of (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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?

(18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 964.61 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-[4-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethoxy]-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 87236654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).