17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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

C51H76FNO13 — CID 57182204

About 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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

17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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 57182204) has the molecular formula C51H76FNO13 and a molecular weight of 930.16 g/mol. Its IUPAC name is 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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: 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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: 57182204
• Molecular Formula: C51H76FNO13
• Molecular Weight: 930.16 g/mol
• Exact Mass: 929.53
• IUPAC Name: 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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)c4cccc(F)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C51H76FNO13/c1-10-35-21-29(2)20-30(3)22-44(62-8)47-45(63-9)24-32(5)51(60,66-47)48(57)49(58)53-19-12-11-16-38(53)50(59)65-46(33(6)39(54)27-40(35)55)31(4)23-34-17-18-42(43(25-34)61-7)64-28-41(56)36-14-13-15-37(52)26-36/h13-15,21,23,26,30,32-35,38-39,41-47,54,56,60H,10-12,16-20,22,24-25,27-28H2,1-9H3
• InChIKey: SCRWDLCMISHNBT-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 187.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.16
LogP ≤ 5	6.37
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 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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 57182204) is 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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)c4cccc(F)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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 SCRWDLCMISHNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H76FNO13/c1-10-35-21-29(2)20-30(3)22-44(62-8)47-45(63-9)24-32(5)51(60,66-47)48(57)49(58)53-19-12-11-16-38(53)50(59)65-46(33(6)39(54)27-40(35)55)31(4)23-34-17-18-42(43(25-34)61-7)64-28-41(56)36-14-13-15-37(52)26-36/h13-15,21,23,26,30,32-35,38-39,41-47,54,56,60H,10-12,16-20,22,24-25,27-28H2,1-9H3.

What are the key properties of 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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?

17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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 930.16 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-12-[1-[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]-3-methoxycyclohexyl]prop-1-en-2-yl]-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 57182204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).