12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide

C86H164N4O6 — CID 58184284

IUPAC12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide
SMILESCCCCCCCCC1CC(CCCCCCCC)CC(CCCCCCC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)CC(CCCCCCC(=O)N[C@H]2CCCC[C@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)C1
InChIInChI=1S/C86H164N4O6/c1-5-9-13-17-27-37-53-73-69-74(54-38-28-18-14-10-6-2)71-76(56-40-34-36-48-68-86(96)90-82-64-52-50-62-80(82)88-84(94)66-46-32-26-22-20-24-30-44-60-78(92)58-42-16-12-8-4)72-75(70-73)55-39-33-35-47-67-85(95)89-81-63-51-49-61-79(81)87-83(93)65-45-31-25-21-19-23-29-43-59-77(91)57-41-15-11-7-3/h73-82,91-92H,5-72H2,1-4H3,(H,87,93)(H,88,94)(H,89,95)(H,90,96)/t73?,74?,75?,76?,77?,78?,79-,80+,81+,82-
InChIKeyUUCSSFCGNRSUJJ-UFHNRGARSA-N
MW1350.28 g/mol
LogP23.76
Rot. Bonds64

About 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide

12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide (PubChem CID 58184284) has the molecular formula C86H164N4O6 and a molecular weight of 1350.28 g/mol. Its IUPAC name is 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide.

Molecular Properties

Compound Name12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide
PubChem CID58184284
Molecular FormulaC86H164N4O6
Molecular Weight1350.28 g/mol
Exact Mass1349.27
IUPAC Name12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide
SMILESCCCCCCCCC1CC(CCCCCCCC)CC(CCCCCCC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)CC(CCCCCCC(=O)N[C@H]2CCCC[C@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)C1
InChIInChI=1S/C86H164N4O6/c1-5-9-13-17-27-37-53-73-69-74(54-38-28-18-14-10-6-2)71-76(56-40-34-36-48-68-86(96)90-82-64-52-50-62-80(82)88-84(94)66-46-32-26-22-20-24-30-44-60-78(92)58-42-16-12-8-4)72-75(70-73)55-39-33-35-47-67-85(95)89-81-63-51-49-61-79(81)87-83(93)65-45-31-25-21-19-23-29-43-59-77(91)57-41-15-11-7-3/h73-82,91-92H,5-72H2,1-4H3,(H,87,93)(H,88,94)(H,89,95)(H,90,96)/t73?,74?,75?,76?,77?,78?,79-,80+,81+,82-
InChIKeyUUCSSFCGNRSUJJ-UFHNRGARSA-N
XLogP23.76
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.28
LogP ≤ 523.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide with MolForge

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Related Compounds

N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide
CID 88941525
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide
CID 159064476
N-[(1S,2S)-2-[8-[4,5-dioctyl-2-[7-oxo-7-[[(1S,2R)-2-(9,10,16-trihydroxyhexadecanoylamino)cyclohexyl]amino]heptyl]cyclohexyl]-2-oxooctyl]cyclohexyl]-9,10-dihydroxyheptadecanamide;12-hydroxy-N-[(1S,2S)-2-[8-[2-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-4,5-dioctylcyclohexyl]-2-oxooctyl]cyclohexyl]octadecanamide;methane;N-[(1S,2S)-2-[8-[2-[7-[[(1S,2R)-2-(octadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-4,5-dioctylcyclohexyl]-2-oxooctyl]cyclohexyl]octadecanamide
CID 160858674
N-[(1R,2R)-2-acetamidocyclohexyl]dodecanamide
CID 158939000
N-[(1R,2R)-2-aminocyclohexyl]decanamide
CID 103805740
N-(2-bromocyclohexyl)heptanamide
CID 114754026
N-[(1R,2R)-2-aminocyclohexyl]nonanamide
CID 103805764
2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide
CID 122377021
2-butyl-N-[(1S,2S)-2-[7-[2-[8-[(1S,2S)-2-(3-butyl-2-oxononyl)cyclohexyl]-7-oxooctyl]-4,5-dioctylcyclohexyl]heptanoylamino]cyclohexyl]octanamide
CID 123155855
N,10-dihydroxyoctadecanamide
CID 146268733
1-cyclopentyldecan-3-ol
CID 115783211

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide?
The IUPAC name of 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide (CID 58184284) is 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide.
What is the SMILES notation for 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide?
The canonical SMILES for 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide is CCCCCCCCC1CC(CCCCCCCC)CC(CCCCCCC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)CC(CCCCCCC(=O)N[C@H]2CCCC[C@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)C1.
What is the InChIKey of 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide?
The InChIKey is UUCSSFCGNRSUJJ-UFHNRGARSA-N. The full InChI is InChI=1S/C86H164N4O6/c1-5-9-13-17-27-37-53-73-69-74(54-38-28-18-14-10-6-2)71-76(56-40-34-36-48-68-86(96)90-82-64-52-50-62-80(82)88-84(94)66-46-32-26-22-20-24-30-44-60-78(92)58-42-16-12-8-4)72-75(70-73)55-39-33-35-47-67-85(95)89-81-63-51-49-61-79(81)87-83(93)65-45-31-25-21-19-23-29-43-59-77(91)57-41-15-11-7-3/h73-82,91-92H,5-72H2,1-4H3,(H,87,93)(H,88,94)(H,89,95)(H,90,96)/t73?,74?,75?,76?,77?,78?,79-,80+,81+,82-.
What are the key properties of 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide?
12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide has a molecular weight of 1350.28 g/mol, XLogP of 23.76, 64 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide is sourced from PubChem (CID 58184284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).