(7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione

C53H84FNO11 — CID 59939285

About (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione

(7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione (PubChem CID 59939285) has the molecular formula C53H84FNO11 and a molecular weight of 930.25 g/mol. Its IUPAC name is (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione.

Molecular Properties

• Compound Name: (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione
• PubChem CID: 59939285
• Molecular Formula: C53H84FNO11
• Molecular Weight: 930.25 g/mol
• Exact Mass: 929.60
• IUPAC Name: (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione
• SMILES: COC1CC(CC(C)C(O)CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(C)(C)CC2CCC(C)C(F)(C(=O)C(=O)N3CCCCC3C(C)=O)O2)CCC1O
• InChI: InChI=1S/C53H84FNO11/c1-32(26-35(4)47(60)49(65-12)48(61)36(5)27-33(2)44(58)30-45(59)34(3)28-40-22-24-43(57)46(29-40)64-11)18-14-13-15-19-37(6)52(9,10)31-41-23-21-38(7)53(54,66-41)50(62)51(63)55-25-17-16-20-42(55)39(8)56/h13-15,18-19,27,32-35,38,40-43,45-46,48-49,57,59,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,36-27+,37-19+
• InChIKey: NGQSPRJOAHDGLY-BUMDHMHASA-N
• XLogP: 8.19
• TPSA: 176.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.25
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione?

The IUPAC name of (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione (CID 59939285) is (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione.

What is the SMILES notation for (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione?

The canonical SMILES for (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione is COC1CC(CC(C)C(O)CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(C)(C)CC2CCC(C)C(F)(C(=O)C(=O)N3CCCCC3C(C)=O)O2)CCC1O.

What is the InChIKey of (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione?

The InChIKey is NGQSPRJOAHDGLY-BUMDHMHASA-N. The full InChI is InChI=1S/C53H84FNO11/c1-32(26-35(4)47(60)49(65-12)48(61)36(5)27-33(2)44(58)30-45(59)34(3)28-40-22-24-43(57)46(29-40)64-11)18-14-13-15-19-37(6)52(9,10)31-41-23-21-38(7)53(54,66-41)50(62)51(63)55-25-17-16-20-42(55)39(8)56/h13-15,18-19,27,32-35,38,40-43,45-46,48-49,57,59,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,36-27+,37-19+.

What are the key properties of (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione?

(7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione has a molecular weight of 930.25 g/mol, XLogP of 8.19, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione is sourced from PubChem (CID 59939285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).