PE-NMe2(9D3/11D5)

C47H82NO10P — CID 131821822

IUPAC[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
SMILESCCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN(C)C)C)C
InChIInChI=1S/C47H82NO10P/c1-9-11-22-28-43-39(5)40(6)45(58-43)30-23-18-14-12-13-15-21-26-32-47(50)56-41(36-55-59(51,52)54-34-33-48(7)8)35-53-46(49)31-25-20-17-16-19-24-29-44-38(4)37(3)42(57-44)27-10-2/h41H,9-36H2,1-8H3,(H,51,52)/t41-/m1/s1
InChIKeyARRHMRJXSYXNCG-VQJSHJPSSA-N
MW852.10 g/mol
LogP10.30
Rot. Bonds38

About PE-NMe2(9D3/11D5)

PE-NMe2(9D3/11D5) (PubChem CID 131821822) has the molecular formula C47H82NO10P and a molecular weight of 852.10 g/mol. Its IUPAC name is [(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate.

Molecular Properties

Compound NamePE-NMe2(9D3/11D5)
PubChem CID131821822
Molecular FormulaC47H82NO10P
Molecular Weight852.10 g/mol
Exact Mass851.57
IUPAC Name[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
SMILESCCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN(C)C)C)C
InChIInChI=1S/C47H82NO10P/c1-9-11-22-28-43-39(5)40(6)45(58-43)30-23-18-14-12-13-15-21-26-32-47(50)56-41(36-55-59(51,52)54-34-33-48(7)8)35-53-46(49)31-25-20-17-16-19-24-29-44-38(4)37(3)42(57-44)27-10-2/h41H,9-36H2,1-8H3,(H,51,52)/t41-/m1/s1
InChIKeyARRHMRJXSYXNCG-VQJSHJPSSA-N
XLogP10.30
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms59
Complexity1140

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.10
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of PE-NMe2(9D3/11D5)?
The IUPAC name of PE-NMe2(9D3/11D5) (CID 131821822) is [(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate.
What is the SMILES notation for PE-NMe2(9D3/11D5)?
The canonical SMILES for PE-NMe2(9D3/11D5) is CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN(C)C)C)C.
What is the InChIKey of PE-NMe2(9D3/11D5)?
The InChIKey is ARRHMRJXSYXNCG-VQJSHJPSSA-N. The full InChI is InChI=1S/C47H82NO10P/c1-9-11-22-28-43-39(5)40(6)45(58-43)30-23-18-14-12-13-15-21-26-32-47(50)56-41(36-55-59(51,52)54-34-33-48(7)8)35-53-46(49)31-25-20-17-16-19-24-29-44-38(4)37(3)42(57-44)27-10-2/h41H,9-36H2,1-8H3,(H,51,52)/t41-/m1/s1.
What are the key properties of PE-NMe2(9D3/11D5)?
PE-NMe2(9D3/11D5) has a molecular weight of 852.10 g/mol, XLogP of 10.30, 38 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for PE-NMe2(9D3/11D5) is sourced from PubChem (CID 131821822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).