benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid

C120H201N5O22 — CID 162013866

About benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid

benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid (PubChem CID 162013866) has the molecular formula C120H201N5O22 and a molecular weight of 2065.94 g/mol. Its IUPAC name is benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid.

Molecular Properties

• Compound Name: benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid
• PubChem CID: 162013866
• Molecular Formula: C120H201N5O22
• Molecular Weight: 2065.94 g/mol
• Exact Mass: 2064.48
• IUPAC Name: benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid
• SMILES: CCC(=O)CCC(=O)O.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCNC(=O)CCCCCCNC(=O)CC.CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C68H102N2O8.C46H89N3O11.C6H10O3/c1-5-6-7-8-9-10-11-12-14-17-20-35-46-63(74-50-59-40-29-24-30-41-59)66(75-51-60-42-31-25-32-43-60)62(53-76-67-57(4)55(2)56(3)64(78-67)54-73-49-58-38-27-23-28-39-58)70-65(71)47-36-21-18-15-13-16-19-22-37-48-69-68(72)77-52-61-44-33-26-34-45-61;1-3-5-6-7-8-9-10-11-13-16-19-24-29-37(51)42(55)36(35-59-46-45(58)44(57)43(56)38(34-50)60-46)49-41(54)31-26-20-17-14-12-15-18-22-27-33-48-40(53)30-25-21-23-28-32-47-39(52)4-2;1-2-5(7)3-4-6(8)9/h23-34,38-45,55-57,62-64,66-67H,5-22,35-37,46-54H2,1-4H3,(H,69,72)(H,70,71);36-38,42-46,50-51,55-58H,3-35H2,1-2H3,(H,47,52)(H,48,53)(H,49,54);2-4H2,1H3,(H,8,9)/t55-,56+,57?,62-,63+,64?,66-,67-;36-,37+,38?,42-,43-,44-,45?,46-;/m00./s1
• InChIKey: YTVMUQJOJAXBGN-HEOMKXAISA-N
• XLogP: 22.85
• TPSA: 395.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 87
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2065.94
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid?

The IUPAC name of benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid (CID 162013866) is benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid.

What is the SMILES notation for benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid?

The canonical SMILES for benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid is CCC(=O)CCC(=O)O.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCNC(=O)CCCCCCNC(=O)CC.CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid?

The InChIKey is YTVMUQJOJAXBGN-HEOMKXAISA-N. The full InChI is InChI=1S/C68H102N2O8.C46H89N3O11.C6H10O3/c1-5-6-7-8-9-10-11-12-14-17-20-35-46-63(74-50-59-40-29-24-30-41-59)66(75-51-60-42-31-25-32-43-60)62(53-76-67-57(4)55(2)56(3)64(78-67)54-73-49-58-38-27-23-28-39-58)70-65(71)47-36-21-18-15-13-16-19-22-37-48-69-68(72)77-52-61-44-33-26-34-45-61;1-3-5-6-7-8-9-10-11-13-16-19-24-29-37(51)42(55)36(35-59-46-45(58)44(57)43(56)38(34-50)60-46)49-41(54)31-26-20-17-14-12-15-18-22-27-33-48-40(53)30-25-21-23-28-32-47-39(52)4-2;1-2-5(7)3-4-6(8)9/h23-34,38-45,55-57,62-64,66-67H,5-22,35-37,46-54H2,1-4H3,(H,69,72)(H,70,71);36-38,42-46,50-51,55-58H,3-35H2,1-2H3,(H,47,52)(H,48,53)(H,49,54);2-4H2,1H3,(H,8,9)/t55-,56+,57?,62-,63+,64?,66-,67-;36-,37+,38?,42-,43-,44-,45?,46-;/m00./s1.

What are the key properties of benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid?

benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid has a molecular weight of 2065.94 g/mol, XLogP of 22.85, 87 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid is sourced from PubChem (CID 162013866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).