ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate

C76H135N5O12 — CID 160902170

IUPACethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC.CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)cc(=O)[nH]2)C1
InChIInChI=1S/C56H97N5O9.C20H38O3/c1-8-10-12-26-32-47(62)33-27-22-18-14-16-20-24-30-36-50(64)68-41-45(4)69-51(65)37-31-25-21-17-15-19-23-29-35-48(34-28-13-11-9-2)70-54(67)59-46-39-55(5,6)42-56(7,40-46)43-57-53(66)61-52-58-44(3)38-49(63)60-52;1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h22-23,27,29,38,45-48,62H,8-21,24-26,28,30-37,39-43H2,1-7H3,(H,59,67)(H3,57,58,60,61,63,66);11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b27-22+,29-23+;14-11+
InChIKeySPQOUWJZWCYCHN-ZYPYDUTNSA-N
MW1310.94 g/mol
LogP18.57
Rot. Bonds54

About ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate

ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate (PubChem CID 160902170) has the molecular formula C76H135N5O12 and a molecular weight of 1310.94 g/mol. Its IUPAC name is ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Nameethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate
PubChem CID160902170
Molecular FormulaC76H135N5O12
Molecular Weight1310.94 g/mol
Exact Mass1310.01
IUPAC Nameethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC.CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)cc(=O)[nH]2)C1
InChIInChI=1S/C56H97N5O9.C20H38O3/c1-8-10-12-26-32-47(62)33-27-22-18-14-16-20-24-30-36-50(64)68-41-45(4)69-51(65)37-31-25-21-17-15-19-23-29-35-48(34-28-13-11-9-2)70-54(67)59-46-39-55(5,6)42-56(7,40-46)43-57-53(66)61-52-58-44(3)38-49(63)60-52;1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h22-23,27,29,38,45-48,62H,8-21,24-26,28,30-37,39-43H2,1-7H3,(H,59,67)(H3,57,58,60,61,63,66);11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b27-22+,29-23+;14-11+
InChIKeySPQOUWJZWCYCHN-ZYPYDUTNSA-N
XLogP18.57
TPSA244.57 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001310.94
LogP ≤ 518.57
H-Bond Donors ≤ 56
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 ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
[3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 20682570
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate
CID 59048115

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate?
The IUPAC name of ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate (CID 160902170) is ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate is CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC.CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)cc(=O)[nH]2)C1.
What is the InChIKey of ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate?
The InChIKey is SPQOUWJZWCYCHN-ZYPYDUTNSA-N. The full InChI is InChI=1S/C56H97N5O9.C20H38O3/c1-8-10-12-26-32-47(62)33-27-22-18-14-16-20-24-30-36-50(64)68-41-45(4)69-51(65)37-31-25-21-17-15-19-23-29-35-48(34-28-13-11-9-2)70-54(67)59-46-39-55(5,6)42-56(7,40-46)43-57-53(66)61-52-58-44(3)38-49(63)60-52;1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h22-23,27,29,38,45-48,62H,8-21,24-26,28,30-37,39-43H2,1-7H3,(H,59,67)(H3,57,58,60,61,63,66);11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b27-22+,29-23+;14-11+.
What are the key properties of ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate?
ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate has a molecular weight of 1310.94 g/mol, XLogP of 18.57, 54 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 160902170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).