(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate

C62H86N4O17 — CID 161022988

IUPAC(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
SMILESCCCCCC[C@H](CCCCCCCCCCC(=O)O)OC(=O)c1ccc([N+](=O)[O-])cc1.CCCCCC[C@H](CCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C31H42N2O8.C25H39NO6.C6H5NO3/c1-2-3-4-11-14-28(41-31(35)25-17-19-26(20-18-25)32(36)37)15-12-9-7-5-6-8-10-13-16-30(34)40-29-23-21-27(22-24-29)33(38)39;1-2-3-4-11-14-23(15-12-9-7-5-6-8-10-13-16-24(27)28)32-25(29)21-17-19-22(20-18-21)26(30)31;8-6-3-1-5(2-4-6)7(9)10/h17-24,28H,2-16H2,1H3;17-20,23H,2-16H2,1H3,(H,27,28);1-4,8H/t28-;23-;/m11./s1
InChIKeyTYPSKYGSTDMXFO-ZUKWLUGYSA-N
MW1159.38 g/mol
LogP16.88
Rot. Bonds41

About (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate

(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate (PubChem CID 161022988) has the molecular formula C62H86N4O17 and a molecular weight of 1159.38 g/mol. Its IUPAC name is (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
PubChem CID161022988
Molecular FormulaC62H86N4O17
Molecular Weight1159.38 g/mol
Exact Mass1158.60
IUPAC Name(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
SMILESCCCCCC[C@H](CCCCCCCCCCC(=O)O)OC(=O)c1ccc([N+](=O)[O-])cc1.CCCCCC[C@H](CCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C31H42N2O8.C25H39NO6.C6H5NO3/c1-2-3-4-11-14-28(41-31(35)25-17-19-26(20-18-25)32(36)37)15-12-9-7-5-6-8-10-13-16-30(34)40-29-23-21-27(22-24-29)33(38)39;1-2-3-4-11-14-23(15-12-9-7-5-6-8-10-13-16-24(27)28)32-25(29)21-17-19-22(20-18-21)26(30)31;8-6-3-1-5(2-4-6)7(9)10/h17-24,28H,2-16H2,1H3;17-20,23H,2-16H2,1H3,(H,27,28);1-4,8H/t28-;23-;/m11./s1
InChIKeyTYPSKYGSTDMXFO-ZUKWLUGYSA-N
XLogP16.88
TPSA308.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds41
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.38
LogP ≤ 516.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate?
The IUPAC name of (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate (CID 161022988) is (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate.
What is the SMILES notation for (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate?
The canonical SMILES for (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate is CCCCCC[C@H](CCCCCCCCCCC(=O)O)OC(=O)c1ccc([N+](=O)[O-])cc1.CCCCCC[C@H](CCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate?
The InChIKey is TYPSKYGSTDMXFO-ZUKWLUGYSA-N. The full InChI is InChI=1S/C31H42N2O8.C25H39NO6.C6H5NO3/c1-2-3-4-11-14-28(41-31(35)25-17-19-26(20-18-25)32(36)37)15-12-9-7-5-6-8-10-13-16-30(34)40-29-23-21-27(22-24-29)33(38)39;1-2-3-4-11-14-23(15-12-9-7-5-6-8-10-13-16-24(27)28)32-25(29)21-17-19-22(20-18-21)26(30)31;8-6-3-1-5(2-4-6)7(9)10/h17-24,28H,2-16H2,1H3;17-20,23H,2-16H2,1H3,(H,27,28);1-4,8H/t28-;23-;/m11./s1.
What are the key properties of (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate?
(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate has a molecular weight of 1159.38 g/mol, XLogP of 16.88, 41 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 161022988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).