[(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate

C54H85N2O8P — CID 46888026

About [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate

[(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate (PubChem CID 46888026) has the molecular formula C54H85N2O8P and a molecular weight of 921.25 g/mol. Its IUPAC name is [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate.

Molecular Properties

• Compound Name: [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate
• PubChem CID: 46888026
• Molecular Formula: C54H85N2O8P
• Molecular Weight: 921.25 g/mol
• Exact Mass: 920.60
• IUPAC Name: [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate
• SMILES: CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)Oc1ccc2nc3c(c(C)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C[C@]2(O)CC
• InChI: InChI=1S/C54H85N2O8P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-36-62-65(60,63-37-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)64-44-34-35-49-45(38-44)43(4)46-41-56-50(52(46)55-49)39-48-47(53(56)58)42-61-51(57)40-54(48,59)7-3/h34-35,38-39,59H,5-33,36-37,40-42H2,1-4H3/t54-/m1/s1
• InChIKey: AVLOICAAGFEDTD-AXAMJWTMSA-N
• XLogP: 15.26
• TPSA: 126.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.25
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate?

The IUPAC name of [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate (CID 46888026) is [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate.

What is the SMILES notation for [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate?

The canonical SMILES for [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate is CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)Oc1ccc2nc3c(c(C)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C[C@]2(O)CC.

What is the InChIKey of [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate?

The InChIKey is AVLOICAAGFEDTD-AXAMJWTMSA-N. The full InChI is InChI=1S/C54H85N2O8P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-36-62-65(60,63-37-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)64-44-34-35-49-45(38-44)43(4)46-41-56-50(52(46)55-49)39-48-47(53(56)58)42-61-51(57)40-54(48,59)7-3/h34-35,38-39,59H,5-33,36-37,40-42H2,1-4H3/t54-/m1/s1.

What are the key properties of [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate?

[(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate has a molecular weight of 921.25 g/mol, XLogP of 15.26, 35 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate is sourced from PubChem (CID 46888026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).