[(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate

C46H53NO8 — CID 11093868

IUPAC[(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate
SMILESCC(C)(C)OC(=O)N[C@@H](COC(=O)c1ccccc1)[C@@H](/C=C/CCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C46H53NO8/c1-46(2,3)55-45(51)47-40(34-53-43(49)37-24-16-12-17-25-37)41(54-44(50)38-26-18-13-19-27-38)28-20-9-7-5-4-6-8-10-21-33-52-39-31-29-36(30-32-39)42(48)35-22-14-11-15-23-35/h11-20,22-32,40-41H,4-10,21,33-34H2,1-3H3,(H,47,51)/b28-20+/t40-,41+/m0/s1
InChIKeyADVAALYGEGBQBE-KWNVHCNRSA-N
MW747.93 g/mol
LogP9.95
Rot. Bonds21

About [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate

[(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate (PubChem CID 11093868) has the molecular formula C46H53NO8 and a molecular weight of 747.93 g/mol. Its IUPAC name is [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate
PubChem CID11093868
Molecular FormulaC46H53NO8
Molecular Weight747.93 g/mol
Exact Mass747.38
IUPAC Name[(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate
SMILESCC(C)(C)OC(=O)N[C@@H](COC(=O)c1ccccc1)[C@@H](/C=C/CCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C46H53NO8/c1-46(2,3)55-45(51)47-40(34-53-43(49)37-24-16-12-17-25-37)41(54-44(50)38-26-18-13-19-27-38)28-20-9-7-5-4-6-8-10-21-33-52-39-31-29-36(30-32-39)42(48)35-22-14-11-15-23-35/h11-20,22-32,40-41H,4-10,21,33-34H2,1-3H3,(H,47,51)/b28-20+/t40-,41+/m0/s1
InChIKeyADVAALYGEGBQBE-KWNVHCNRSA-N
XLogP9.95
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 59.95
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

[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
CID 90436229
tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate
CID 90694122
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
[(2S,3R)-1-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]oxan-2-yl]oxy-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 154176765
[(2S,3R)-2-(hexanoylamino)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 56614473
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate?
The IUPAC name of [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate (CID 11093868) is [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate.
What is the SMILES notation for [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate?
The canonical SMILES for [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate is CC(C)(C)OC(=O)N[C@@H](COC(=O)c1ccccc1)[C@@H](/C=C/CCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1)OC(=O)c1ccccc1.
What is the InChIKey of [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate?
The InChIKey is ADVAALYGEGBQBE-KWNVHCNRSA-N. The full InChI is InChI=1S/C46H53NO8/c1-46(2,3)55-45(51)47-40(34-53-43(49)37-24-16-12-17-25-37)41(54-44(50)38-26-18-13-19-27-38)28-20-9-7-5-4-6-8-10-21-33-52-39-31-29-36(30-32-39)42(48)35-22-14-11-15-23-35/h11-20,22-32,40-41H,4-10,21,33-34H2,1-3H3,(H,47,51)/b28-20+/t40-,41+/m0/s1.
What are the key properties of [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate?
[(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate has a molecular weight of 747.93 g/mol, XLogP of 9.95, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-benzoyloxy-14-(4-benzoylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-4-enyl] benzoate is sourced from PubChem (CID 11093868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).