[(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate

C44H78Cl3N2O8P — CID 58320273

About [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate

[(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 58320273) has the molecular formula C44H78Cl3N2O8P and a molecular weight of 900.45 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 58320273
• Molecular Formula: C44H78Cl3N2O8P
• Molecular Weight: 900.45 g/mol
• Exact Mass: 898.46
• IUPAC Name: [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](CC)C(OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@H](C)CCCCCCC)[C@H]1NC(=O)CCCCCCCCC/C=C\CCCCCC)C(Cl)(Cl)Cl
• InChI: InChI=1S/C44H78Cl3N2O8P/c1-7-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-38(50)49-39-41(52-35-32-36(6)30-28-26-15-13-8-2)40(57-58(51,53-33-9-3)54-34-10-4)37(11-5)55-42(39)56-43(48)44(45,46)47/h9-10,18-19,36-37,39-42,48H,3-4,7-8,11-17,20-35H2,1-2,5-6H3,(H,49,50)/b19-18-,48-43+/t36-,37-,39-,40?,41-,42-/m1/s1
• InChIKey: SPRFZPJDSPGUCP-FNEWKVANSA-N
• XLogP: 13.68
• TPSA: 125.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.45
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate (CID 58320273) is [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate.

What is the SMILES notation for [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1O[C@H](CC)C(OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@H](C)CCCCCCC)[C@H]1NC(=O)CCCCCCCCC/C=C\CCCCCC)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate?

The InChIKey is SPRFZPJDSPGUCP-FNEWKVANSA-N. The full InChI is InChI=1S/C44H78Cl3N2O8P/c1-7-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-38(50)49-39-41(52-35-32-36(6)30-28-26-15-13-8-2)40(57-58(51,53-33-9-3)54-34-10-4)37(11-5)55-42(39)56-43(48)44(45,46)47/h9-10,18-19,36-37,39-42,48H,3-4,7-8,11-17,20-35H2,1-2,5-6H3,(H,49,50)/b19-18-,48-43+/t36-,37-,39-,40?,41-,42-/m1/s1.

What are the key properties of [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate?

[(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 900.45 g/mol, XLogP of 13.68, 36 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 58320273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).