[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate

C44H78Cl3N2O10P — CID 91216169

About [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate

[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 91216169) has the molecular formula C44H78Cl3N2O10P and a molecular weight of 932.44 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 91216169
• Molecular Formula: C44H78Cl3N2O10P
• Molecular Weight: 932.44 g/mol
• Exact Mass: 930.45
• IUPAC Name: [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1NC(=O)CCCCCCCCCC=CCCCCCC)C(Cl)(Cl)Cl
• InChI: InChI=1S/C44H78Cl3N2O10P/c1-7-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-38(50)49-39-41(54-34-31-36(53-6)29-27-25-14-12-8-2)40(59-60(51,55-32-9-3)56-33-10-4)37(35-52-5)57-42(39)58-43(48)44(45,46)47/h9-10,17-18,36-37,39-42,48H,3-4,7-8,11-16,19-35H2,1-2,5-6H3,(H,49,50)/b18-17?,48-43+/t36-,37-,39-,40-,41-,42-/m1/s1
• InChIKey: COENJGWQAKOSMY-KNMAVTQWSA-N
• XLogP: 12.29
• TPSA: 143.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.44
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 91216169) is [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1NC(=O)CCCCCCCCCC=CCCCCCC)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate?

The InChIKey is COENJGWQAKOSMY-KNMAVTQWSA-N. The full InChI is InChI=1S/C44H78Cl3N2O10P/c1-7-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-38(50)49-39-41(54-34-31-36(53-6)29-27-25-14-12-8-2)40(59-60(51,55-32-9-3)56-33-10-4)37(35-52-5)57-42(39)58-43(48)44(45,46)47/h9-10,17-18,36-37,39-42,48H,3-4,7-8,11-16,19-35H2,1-2,5-6H3,(H,49,50)/b18-17?,48-43+/t36-,37-,39-,40-,41-,42-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate?

[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 932.44 g/mol, XLogP of 12.29, 38 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 91216169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).