hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate

C42H56N2O9 — CID 86297908

About hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate

hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate (PubChem CID 86297908) has the molecular formula C42H56N2O9 and a molecular weight of 732.91 g/mol. Its IUPAC name is hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate
• PubChem CID: 86297908
• Molecular Formula: C42H56N2O9
• Molecular Weight: 732.91 g/mol
• Exact Mass: 732.40
• IUPAC Name: hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)COCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(O)CC
• InChI: InChI=1S/C42H56N2O9/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22-51-37(45)27-50-28-38(46)53-29-20-21-35-31(23-29)30(5-2)32-25-44-36(39(32)43-35)24-34-33(40(44)47)26-52-41(48)42(34,49)6-3/h20-21,23-24,49H,4-19,22,25-28H2,1-3H3/t42-/m1/s1
• InChIKey: AEVLLVCZOYSCNJ-HUESYALOSA-N
• XLogP: 7.59
• TPSA: 143.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.91
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate?

The IUPAC name of hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate (CID 86297908) is hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate.

What is the SMILES notation for hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate?

The canonical SMILES for hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate is CCCCCCCCCCCCCCCCOC(=O)COCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(O)CC.

What is the InChIKey of hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate?

The InChIKey is AEVLLVCZOYSCNJ-HUESYALOSA-N. The full InChI is InChI=1S/C42H56N2O9/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22-51-37(45)27-50-28-38(46)53-29-20-21-35-31(23-29)30(5-2)32-25-44-36(39(32)43-35)24-34-33(40(44)47)26-52-41(48)42(34,49)6-3/h20-21,23-24,49H,4-19,22,25-28H2,1-3H3/t42-/m1/s1.

What are the key properties of hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate?

hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate has a molecular weight of 732.91 g/mol, XLogP of 7.59, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 86297908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).