7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate

C75H136N2O12 — CID 176710491

IUPAC7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate
SMILESCCCCCCC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)COC(=O)CCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)NCCN1CCCC1
InChIInChI=1S/C75H136N2O12/c1-12-13-14-17-42-69(89-75(83)76-51-54-77-52-22-23-53-77)47-48-74(82)88-59-68(57-86-72(80)45-20-15-18-43-70(78)84-55-49-66(10)40-28-38-64(8)36-26-34-62(6)32-24-30-60(2)3)58-87-73(81)46-21-16-19-44-71(79)85-56-50-67(11)41-29-39-65(9)37-27-35-63(7)33-25-31-61(4)5/h49-50,60-65,68-69H,12-48,51-59H2,1-11H3,(H,76,83)/b66-49+,67-50+
InChIKeyLHERZCGVXGXHDF-BWHHBTEZSA-N
MW1257.91 g/mol
LogP18.93
Rot. Bonds58

About 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate

7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate (PubChem CID 176710491) has the molecular formula C75H136N2O12 and a molecular weight of 1257.91 g/mol. Its IUPAC name is 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate.

Molecular Properties

Compound Name7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate
PubChem CID176710491
Molecular FormulaC75H136N2O12
Molecular Weight1257.91 g/mol
Exact Mass1257.01
IUPAC Name7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate
SMILESCCCCCCC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)COC(=O)CCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)NCCN1CCCC1
InChIInChI=1S/C75H136N2O12/c1-12-13-14-17-42-69(89-75(83)76-51-54-77-52-22-23-53-77)47-48-74(82)88-59-68(57-86-72(80)45-20-15-18-43-70(78)84-55-49-66(10)40-28-38-64(8)36-26-34-62(6)32-24-30-60(2)3)58-87-73(81)46-21-16-19-44-71(79)85-56-50-67(11)41-29-39-65(9)37-27-35-63(7)33-25-31-61(4)5/h49-50,60-65,68-69H,12-48,51-59H2,1-11H3,(H,76,83)/b66-49+,67-50+
InChIKeyLHERZCGVXGXHDF-BWHHBTEZSA-N
XLogP18.93
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds58
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.91
LogP ≤ 518.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate with MolForge

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Related Compounds

7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate
CID 176710466
7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen
CID 176710487
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(3-pentyloctyl) heptanedioate
CID 170736395
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
[7-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)octanoyloxy]propoxy]-7-oxoheptyl] 2-butyloctanoate
CID 170736393
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 174175102
[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664192

Frequently Asked Questions

What is the IUPAC name of 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate?
The IUPAC name of 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate (CID 176710491) is 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate.
What is the SMILES notation for 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate?
The canonical SMILES for 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate is CCCCCCC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)COC(=O)CCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)NCCN1CCCC1.
What is the InChIKey of 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate?
The InChIKey is LHERZCGVXGXHDF-BWHHBTEZSA-N. The full InChI is InChI=1S/C75H136N2O12/c1-12-13-14-17-42-69(89-75(83)76-51-54-77-52-22-23-53-77)47-48-74(82)88-59-68(57-86-72(80)45-20-15-18-43-70(78)84-55-49-66(10)40-28-38-64(8)36-26-34-62(6)32-24-30-60(2)3)58-87-73(81)46-21-16-19-44-71(79)85-56-50-67(11)41-29-39-65(9)37-27-35-63(7)33-25-31-61(4)5/h49-50,60-65,68-69H,12-48,51-59H2,1-11H3,(H,76,83)/b66-49+,67-50+.
What are the key properties of 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate?
7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate has a molecular weight of 1257.91 g/mol, XLogP of 18.93, 58 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate is sourced from PubChem (CID 176710491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).