[(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate

C71H117NO7S — CID 173447571

IUPAC[(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)OC(c1ccccc1)c1ccccc1)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C71H117NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-51-58-68(74)77-60-65(78-69(75)59-52-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)61-80-62-66(71(76)79-70(63-53-46-44-47-54-63)64-55-48-45-49-56-64)72-67(73)57-50-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,44-49,53-56,65-66,70H,4-24,29-43,50-52,57-62H2,1-3H3,(H,72,73)/t65-,66-/m1/s1
InChIKeyXINODXMXCAHMKU-MSXBASLCSA-N
MW1128.78 g/mol
LogP20.55
Rot. Bonds56

About [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate

[(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 173447571) has the molecular formula C71H117NO7S and a molecular weight of 1128.78 g/mol. Its IUPAC name is [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate
PubChem CID173447571
Molecular FormulaC71H117NO7S
Molecular Weight1128.78 g/mol
Exact Mass1127.86
IUPAC Name[(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)OC(c1ccccc1)c1ccccc1)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C71H117NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-51-58-68(74)77-60-65(78-69(75)59-52-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)61-80-62-66(71(76)79-70(63-53-46-44-47-54-63)64-55-48-45-49-56-64)72-67(73)57-50-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,44-49,53-56,65-66,70H,4-24,29-43,50-52,57-62H2,1-3H3,(H,72,73)/t65-,66-/m1/s1
InChIKeyXINODXMXCAHMKU-MSXBASLCSA-N
XLogP20.55
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds56
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.78
LogP ≤ 520.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate
CID 70611748
(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate
CID 58948047
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165317824
[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
CID 138183020
[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate
CID 165279643
[2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate
CID 138219506
[2-[(Z)-nonadec-9-enoyl]oxy-3-octanoyloxypropyl] heptatriacontanoate
CID 164510124
[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate
CID 131755188
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate
CID 165335145
[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 134777409
[3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] triacontanoate
CID 165244408

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The IUPAC name of [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 173447571) is [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate.
What is the SMILES notation for [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The canonical SMILES for [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)OC(c1ccccc1)c1ccccc1)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The InChIKey is XINODXMXCAHMKU-MSXBASLCSA-N. The full InChI is InChI=1S/C71H117NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-51-58-68(74)77-60-65(78-69(75)59-52-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)61-80-62-66(71(76)79-70(63-53-46-44-47-54-63)64-55-48-45-49-56-64)72-67(73)57-50-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,44-49,53-56,65-66,70H,4-24,29-43,50-52,57-62H2,1-3H3,(H,72,73)/t65-,66-/m1/s1.
What are the key properties of [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
[(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 1128.78 g/mol, XLogP of 20.55, 56 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 173447571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).