N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide

C80H107F3N2O10 — CID 137439927

IUPACN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C80H107F3N2O10/c1-2-3-4-5-6-7-8-9-11-14-17-38-53-71(89-57-65-43-28-21-29-44-65)74(90-58-66-45-30-22-31-46-66)70(85-73(86)54-39-18-15-12-10-13-16-19-40-55-84-79(87)80(81,82)83)62-94-78-77(93-61-69-51-36-25-37-52-69)76(92-60-68-49-34-24-35-50-68)75(91-59-67-47-32-23-33-48-67)72(95-78)63-88-56-64-41-26-20-27-42-64/h20-37,41-52,70-72,74-78H,2-19,38-40,53-63H2,1H3,(H,84,87)(H,85,86)/t70-,71+,72?,74-,75-,76-,77+,78-/m0/s1
InChIKeyANRHSBLXBDPYMY-QEQIYWTDSA-N
MW1313.73 g/mol
LogP18.03
Rot. Bonds50

About N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide

N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide (PubChem CID 137439927) has the molecular formula C80H107F3N2O10 and a molecular weight of 1313.73 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide
PubChem CID137439927
Molecular FormulaC80H107F3N2O10
Molecular Weight1313.73 g/mol
Exact Mass1312.79
IUPAC NameN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C80H107F3N2O10/c1-2-3-4-5-6-7-8-9-11-14-17-38-53-71(89-57-65-43-28-21-29-44-65)74(90-58-66-45-30-22-31-46-66)70(85-73(86)54-39-18-15-12-10-13-16-19-40-55-84-79(87)80(81,82)83)62-94-78-77(93-61-69-51-36-25-37-52-69)76(92-60-68-49-34-24-35-50-68)75(91-59-67-47-32-23-33-48-67)72(95-78)63-88-56-64-41-26-20-27-42-64/h20-37,41-52,70-72,74-78H,2-19,38-40,53-63H2,1H3,(H,84,87)(H,85,86)/t70-,71+,72?,74-,75-,76-,77+,78-/m0/s1
InChIKeyANRHSBLXBDPYMY-QEQIYWTDSA-N
XLogP18.03
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.73
LogP ≤ 518.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide (CID 137439927) is N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide is CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide?
The InChIKey is ANRHSBLXBDPYMY-QEQIYWTDSA-N. The full InChI is InChI=1S/C80H107F3N2O10/c1-2-3-4-5-6-7-8-9-11-14-17-38-53-71(89-57-65-43-28-21-29-44-65)74(90-58-66-45-30-22-31-46-66)70(85-73(86)54-39-18-15-12-10-13-16-19-40-55-84-79(87)80(81,82)83)62-94-78-77(93-61-69-51-36-25-37-52-69)76(92-60-68-49-34-24-35-50-68)75(91-59-67-47-32-23-33-48-67)72(95-78)63-88-56-64-41-26-20-27-42-64/h20-37,41-52,70-72,74-78H,2-19,38-40,53-63H2,1H3,(H,84,87)(H,85,86)/t70-,71+,72?,74-,75-,76-,77+,78-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide?
N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide has a molecular weight of 1313.73 g/mol, XLogP of 18.03, 50 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[(2,2,2-trifluoroacetyl)amino]dodecanamide is sourced from PubChem (CID 137439927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).